28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene

C114H66N6S3 — CID 157064563

IUPAC28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(ccc32)c2ccc3c5ccccc5sc3c2n2cc3ccccc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2c3ccccc3cn2c2c4ccc3c4ccccc4sc32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc6c7ccccc7sc6c5n5cc6ccccc6c5c4c32)cc1
InChIInChI=1S/3C38H22N2S/c1-2-11-24(12-3-1)40-31-16-8-6-15-30(31)34-32(40)21-20-27-28-18-19-29-26-14-7-9-17-33(26)41-38(29)37(28)39-22-23-10-4-5-13-25(23)36(39)35(27)34;1-2-11-24(12-3-1)40-33-16-8-6-14-26(33)31-20-30-28-18-19-29-27-15-7-9-17-35(27)41-38(29)37(28)39-22-23-10-4-5-13-25(23)36(39)32(30)21-34(31)40;1-2-11-24(12-3-1)40-32-16-8-6-14-26(32)29-19-18-28-30-20-21-31-27-15-7-9-17-33(27)41-38(31)37(30)39-22-23-10-4-5-13-25(23)35(39)34(28)36(29)40/h3*1-22H
InChIKeyABSLLQNGXFAKKC-UHFFFAOYSA-N
MW1616.03 g/mol
LogP32.59
Rot. Bonds3

About 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene

28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene (PubChem CID 157064563) has the molecular formula C114H66N6S3 and a molecular weight of 1616.03 g/mol. Its IUPAC name is 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene.

Molecular Properties

Compound Name28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene
PubChem CID157064563
Molecular FormulaC114H66N6S3
Molecular Weight1616.03 g/mol
Exact Mass1614.45
IUPAC Name28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(ccc32)c2ccc3c5ccccc5sc3c2n2cc3ccccc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2c3ccccc3cn2c2c4ccc3c4ccccc4sc32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc6c7ccccc7sc6c5n5cc6ccccc6c5c4c32)cc1
InChIInChI=1S/3C38H22N2S/c1-2-11-24(12-3-1)40-31-16-8-6-15-30(31)34-32(40)21-20-27-28-18-19-29-26-14-7-9-17-33(26)41-38(29)37(28)39-22-23-10-4-5-13-25(23)36(39)35(27)34;1-2-11-24(12-3-1)40-33-16-8-6-14-26(33)31-20-30-28-18-19-29-27-15-7-9-17-35(27)41-38(29)37(28)39-22-23-10-4-5-13-25(23)36(39)32(30)21-34(31)40;1-2-11-24(12-3-1)40-32-16-8-6-14-26(32)29-19-18-28-30-20-21-31-27-15-7-9-17-33(27)41-38(31)37(30)39-22-23-10-4-5-13-25(23)35(39)34(28)36(29)40/h3*1-22H
InChIKeyABSLLQNGXFAKKC-UHFFFAOYSA-N
XLogP32.59
TPSA28.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001616.03
LogP ≤ 532.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene with MolForge

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Related Compounds

29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine
CID 130381657
20-Fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 132184366
12-[3-([1]Benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 139552851
(Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine
CID 145407845
19-Fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 146368740
12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
CID 147378777
12-N,18-N-bis(6-cyclohexyldibenzothiophen-4-yl)-12-N,18-N-bis(2-fluorophenyl)-15-pyridin-4-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 147720639
5-[2-[3-([1]Benzothiolo[3,2-c]carbazol-5-yl)pyridin-2-yl]-3-(trifluoromethyl)phenyl]-10-[12-phenyl-5-[2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)-6-(trifluoromethyl)phenyl]pyridin-3-yl]indolo[3,2-c]carbazol-10-yl]-[1]benzothiolo[3,2-c]carbazole
CID 156282580
5-[3-[4-([1]Benzothiolo[3,2-c]carbazol-5-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 156282707
12-[2-([1]Benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzothiolo[2,3-a]carbazole;9-[2-[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-(2,6-difluorophenyl)-5-methylphenyl]-3,6-bis(2-phenyl-3-pyridinyl)carbazole;12-[4-(2,6-difluorophenyl)-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[4-(2,6-difluorophenyl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 157676979
CID 159272117
CID 159272117
20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;18-methyl-20-(9-phenylcarbazol-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;N-phenyl-N-[4-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)phenyl]naphthalen-2-amine;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 160216356

Frequently Asked Questions

What is the IUPAC name of 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene?
The IUPAC name of 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene (CID 157064563) is 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene.
What is the SMILES notation for 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene?
The canonical SMILES for 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)c2ccc3c5ccccc5sc3c2n2cc3ccccc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2c3ccccc3cn2c2c4ccc3c4ccccc4sc32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc6c7ccccc7sc6c5n5cc6ccccc6c5c4c32)cc1.
What is the InChIKey of 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene?
The InChIKey is ABSLLQNGXFAKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C38H22N2S/c1-2-11-24(12-3-1)40-31-16-8-6-15-30(31)34-32(40)21-20-27-28-18-19-29-26-14-7-9-17-33(26)41-38(29)37(28)39-22-23-10-4-5-13-25(23)36(39)35(27)34;1-2-11-24(12-3-1)40-33-16-8-6-14-26(33)31-20-30-28-18-19-29-27-15-7-9-17-35(27)41-38(29)37(28)39-22-23-10-4-5-13-25(23)36(39)32(30)21-34(31)40;1-2-11-24(12-3-1)40-32-16-8-6-14-26(32)29-19-18-28-30-20-21-31-27-15-7-9-17-33(27)41-38(31)37(30)39-22-23-10-4-5-13-25(23)35(39)34(28)36(29)40/h3*1-22H.
What are the key properties of 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene?
28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene has a molecular weight of 1616.03 g/mol, XLogP of 32.59, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 28-phenyl-13-thia-10,28-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;33-phenyl-13-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;34-phenyl-13-thia-10,34-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene is sourced from PubChem (CID 157064563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).