42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene

C48H29NS — CID 122581037

IUPAC42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene
SMILESc1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3sc5ccc(cc5c3c2)c2cccc(c2)c2cccc(c2)c2cccc4c2)cc1
InChIInChI=1S/C48H29NS/c1-2-13-40(14-3-1)49-45-19-15-36-26-41(45)42-27-37(16-20-46(42)49)39-18-22-48-44(29-39)43-28-38(17-21-47(43)50-48)35-12-6-10-33(25-35)31-8-4-7-30(23-31)32-9-5-11-34(36)24-32/h1-29H
InChIKeyQTCOEQYFJYODFI-UHFFFAOYSA-N
MW651.83 g/mol
LogP14.04
Rot. Bonds1

About 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene

42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene (PubChem CID 122581037) has the molecular formula C48H29NS and a molecular weight of 651.83 g/mol. Its IUPAC name is 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene.

Molecular Properties

Compound Name42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene
PubChem CID122581037
Molecular FormulaC48H29NS
Molecular Weight651.83 g/mol
Exact Mass651.20
IUPAC Name42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene
SMILESc1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3sc5ccc(cc5c3c2)c2cccc(c2)c2cccc(c2)c2cccc4c2)cc1
InChIInChI=1S/C48H29NS/c1-2-13-40(14-3-1)49-45-19-15-36-26-41(45)42-27-37(16-20-46(42)49)39-18-22-48-44(29-39)43-28-38(17-21-47(43)50-48)35-12-6-10-33(25-35)31-8-4-7-30(23-31)32-9-5-11-34(36)24-32/h1-29H
InChIKeyQTCOEQYFJYODFI-UHFFFAOYSA-N
XLogP14.04
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.83
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene
CID 122581029
7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170651912
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243996
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene
CID 122581013
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 177278750
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129222113
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
10-dibenzothiophen-2-yl-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 166009558
22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
CID 145261554
3-carbazol-9-yl-9-dibenzothiophen-2-ylcarbazole;3-carbazol-9-yl-9-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(3-phenylphenyl)carbazole
CID 161384804

Frequently Asked Questions

What is the IUPAC name of 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene?
The IUPAC name of 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene (CID 122581037) is 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene.
What is the SMILES notation for 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene?
The canonical SMILES for 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene is c1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3sc5ccc(cc5c3c2)c2cccc(c2)c2cccc(c2)c2cccc4c2)cc1.
What is the InChIKey of 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene?
The InChIKey is QTCOEQYFJYODFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NS/c1-2-13-40(14-3-1)49-45-19-15-36-26-41(45)42-27-37(16-20-46(42)49)39-18-22-48-44(29-39)43-28-38(17-21-47(43)50-48)35-12-6-10-33(25-35)31-8-4-7-30(23-31)32-9-5-11-34(36)24-32/h1-29H.
What are the key properties of 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene?
42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene has a molecular weight of 651.83 g/mol, XLogP of 14.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene is sourced from PubChem (CID 122581037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).