6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene

C40H28S — CID 58261381

IUPAC6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene
SMILESCC1(C)c2cc3c(cc2-c2cc4sc5ccccc5c4cc21)C(C)(C)c1cc2ccc4cccc5ccc(c1-3)c2c45
InChIInChI=1S/C40H28S/c1-39(2)30-18-28-24-10-5-6-11-34(24)41-35(28)20-27(30)26-17-32-29(19-31(26)39)38-25-15-14-22-9-7-8-21-12-13-23(37(25)36(21)22)16-33(38)40(32,3)4/h5-20H,1-4H3
InChIKeyIIQYSTQFEQWJGL-UHFFFAOYSA-N
MW540.73 g/mol
LogP11.56
Rot. Bonds

About 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene

6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene (PubChem CID 58261381) has the molecular formula C40H28S and a molecular weight of 540.73 g/mol. Its IUPAC name is 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene.

Molecular Properties

Compound Name6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene
PubChem CID58261381
Molecular FormulaC40H28S
Molecular Weight540.73 g/mol
Exact Mass540.19
IUPAC Name6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene
SMILESCC1(C)c2cc3c(cc2-c2cc4sc5ccccc5c4cc21)C(C)(C)c1cc2ccc4cccc5ccc(c1-3)c2c45
InChIInChI=1S/C40H28S/c1-39(2)30-18-28-24-10-5-6-11-34(24)41-35(28)20-27(30)26-17-32-29(19-31(26)39)38-25-15-14-22-9-7-8-21-12-13-23(37(25)36(21)22)16-33(38)40(32,3)4/h5-20H,1-4H3
InChIKeyIIQYSTQFEQWJGL-UHFFFAOYSA-N
XLogP11.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene 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

9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
CID 58501473
6-(11,11-dimethylbenzo[a]fluoren-8-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 142362875
13,13,31,31-tetramethyldecacyclo[17.17.2.02,14.03,12.04,9.016,37.020,32.021,30.022,27.034,38]octatriaconta-1(37),2(14),3(12),4,6,8,10,15,17,19(38),20(32),21(30),22,24,26,28,33,35-octadecaene;13,13,31,31-tetramethyldecacyclo[17.17.2.02,14.03,12.05,10.016,37.020,32.021,30.023,28.034,38]octatriaconta-1(37),2(14),3,5,7,9,11,15,17,19(38),20(32),21,23,25,27,29,33,35-octadecaene;9,9,23,23-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;21,21,35,35-tetramethylundecacyclo[25.13.2.02,22.03,20.05,18.06,11.012,17.024,41.028,36.029,34.038,42]dotetraconta-1(41),2(22),3(20),4,6,8,10,12,14,16,18,23,25,27(42),28(36),29,31,33,37,39-icosaene
CID 162156008
6,6,16,16-tetramethyl-23-naphthalen-1-yl-10-phenyloctacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7(12),8,10,13,18,20,22,24,26(30),27-tetradecaene
CID 58261530
3,3,10,10-tetramethylhexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene
CID 123216847
4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene
CID 121287755
6-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130213484
20,20,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.06,19.07,16.010,15.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,6(19),7(16),8,10,12,14,17,21,26,28,30(38),31,33,35-octadecaene;20,20,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.06,19.08,17.010,15.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,6,8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;20,20,24,24-tetramethylundecacyclo[24.10.2.27,10.02,25.03,23.05,21.06,19.08,17.09,14.030,38.033,37]tetraconta-1(36),2(25),3(23),4,6(19),7,9(14),10,12,15,17,21,26,28,30(38),31,33(37),34,39-nonadecaene;20,20,24,24-tetramethylundecacyclo[28.6.2.27,10.02,25.03,23.05,21.06,19.08,17.09,14.027,37.034,38]tetraconta-1(37),2(25),3(23),4,6(19),7,9(14),10,12,15,17,21,26,28,30(38),31,33,35,39-nonadecaene
CID 157265694
6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 160898842
3-pyren-1-yldibenzothiophene
CID 139479782
9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 130213397

Frequently Asked Questions

What is the IUPAC name of 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene?
The IUPAC name of 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene (CID 58261381) is 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene.
What is the SMILES notation for 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene?
The canonical SMILES for 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene is CC1(C)c2cc3c(cc2-c2cc4sc5ccccc5c4cc21)C(C)(C)c1cc2ccc4cccc5ccc(c1-3)c2c45.
What is the InChIKey of 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene?
The InChIKey is IIQYSTQFEQWJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28S/c1-39(2)30-18-28-24-10-5-6-11-34(24)41-35(28)20-27(30)26-17-32-29(19-31(26)39)38-25-15-14-22-9-7-8-21-12-13-23(37(25)36(21)22)16-33(38)40(32,3)4/h5-20H,1-4H3.
What are the key properties of 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene?
6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene has a molecular weight of 540.73 g/mol, XLogP of 11.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,23,23-tetramethyl-16-thiadecacyclo[27.6.2.02,24.03,22.05,20.07,19.09,17.010,15.026,36.033,37]heptatriaconta-1(36),2(24),3(22),4,7(19),8,10,12,14,17,20,25,27,29(37),30,32,34-heptadecaene is sourced from PubChem (CID 58261381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).