22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene

C52H32N2S — CID 118909144

IUPAC22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4c4c6cc(-c7ccccc7)ccc6[nH]c4c53)c2)cc1
InChIInChI=1S/C52H32N2S/c1-4-14-32(15-5-1)35-24-25-45-43(29-35)49-40-21-10-11-22-41(40)52-50(51(49)53-45)44-30-42-39-20-12-13-23-46(39)54(47(42)31-48(44)55-52)38-27-36(33-16-6-2-7-17-33)26-37(28-38)34-18-8-3-9-19-34/h1-31,53H
InChIKeyNTWHMKYWQCDYLC-UHFFFAOYSA-N
MW716.91 g/mol
LogP14.94
Rot. Bonds4

About 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene

22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene (PubChem CID 118909144) has the molecular formula C52H32N2S and a molecular weight of 716.91 g/mol. Its IUPAC name is 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene.

Molecular Properties

Compound Name22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene
PubChem CID118909144
Molecular FormulaC52H32N2S
Molecular Weight716.91 g/mol
Exact Mass716.23
IUPAC Name22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4c4c6cc(-c7ccccc7)ccc6[nH]c4c53)c2)cc1
InChIInChI=1S/C52H32N2S/c1-4-14-32(15-5-1)35-24-25-45-43(29-35)49-40-21-10-11-22-41(40)52-50(51(49)53-45)44-30-42-39-20-12-13-23-46(39)54(47(42)31-48(44)55-52)38-27-36(33-16-6-2-7-17-33)26-37(28-38)34-18-8-3-9-19-34/h1-31,53H
InChIKeyNTWHMKYWQCDYLC-UHFFFAOYSA-N
XLogP14.94
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 514.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene with MolForge

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Related Compounds

7-[3,5-bis(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 142356250
11-[3-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 130398152
3-(3-carbazol-9-ylphenyl)-9-phenylcarbazole;3-[3-(9H-carbazol-1-yl)-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole;3-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole
CID 162194345
3-(16-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-6-phenyl-9H-carbazole
CID 59147141
10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324813
5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 134182644
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
3-[9-(3-dibenzothiophen-3-yl-5-phenylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 155305939
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole;5-phenyl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazole;7-phenyl-5-(4-phenylphenyl)indolo[2,3-b]carbazole
CID 162164972
7,20-diphenyl-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;6-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 161144591
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 154946577
7-phenyl-5-[3-phenyl-5-(9-phenylcarbazol-2-yl)phenyl]indolo[2,3-b]carbazole
CID 166592002

Frequently Asked Questions

What is the IUPAC name of 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene?
The IUPAC name of 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene (CID 118909144) is 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene.
What is the SMILES notation for 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene?
The canonical SMILES for 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4c4c6cc(-c7ccccc7)ccc6[nH]c4c53)c2)cc1.
What is the InChIKey of 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene?
The InChIKey is NTWHMKYWQCDYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S/c1-4-14-32(15-5-1)35-24-25-45-43(29-35)49-40-21-10-11-22-41(40)52-50(51(49)53-45)44-30-42-39-20-12-13-23-46(39)54(47(42)31-48(44)55-52)38-27-36(33-16-6-2-7-17-33)26-37(28-38)34-18-8-3-9-19-34/h1-31,53H.
What are the key properties of 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene?
22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene has a molecular weight of 716.91 g/mol, XLogP of 14.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene is sourced from PubChem (CID 118909144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).