9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene

C44H34S2 — CID 59383245

IUPAC9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sccc32)-c2sccc2C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C44H34S2/c1-27-5-13-31(14-6-27)43(32-15-7-28(2)8-16-32)37-21-23-45-41(37)35-25-36-40(26-39(35)43)44(38-22-24-46-42(36)38,33-17-9-29(3)10-18-33)34-19-11-30(4)12-20-34/h5-26H,1-4H3
InChIKeyRYYLHLGIRQBKRV-UHFFFAOYSA-N
MW626.89 g/mol
LogP11.77
Rot. Bonds4

About 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene

9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene (PubChem CID 59383245) has the molecular formula C44H34S2 and a molecular weight of 626.89 g/mol. Its IUPAC name is 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene.

Molecular Properties

Compound Name9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
PubChem CID59383245
Molecular FormulaC44H34S2
Molecular Weight626.89 g/mol
Exact Mass626.21
IUPAC Name9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sccc32)-c2sccc2C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C44H34S2/c1-27-5-13-31(14-6-27)43(32-15-7-28(2)8-16-32)37-21-23-45-41(37)35-25-36-40(26-39(35)43)44(38-22-24-46-42(36)38,33-17-9-29(3)10-18-33)34-19-11-30(4)12-20-34/h5-26H,1-4H3
InChIKeyRYYLHLGIRQBKRV-UHFFFAOYSA-N
XLogP11.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene 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

16,16,32,32-tetramethyl-7,7,23,23-tetrakis(4-methylphenyl)-11,27-dithianonacyclo[17.13.0.03,17.04,15.06,13.08,12.020,31.022,29.024,28]dotriaconta-1(19),2,4,6(13),8(12),9,14,17,20,22(29),24(28),25,30-tridecaene
CID 118501407
2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 129060888
12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaene
CID 134408300
5,5,23,23-tetrakis(4-hexylphenyl)-9,14,19-trithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaene
CID 122389919
6-tert-butyl-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 123754802
9-(4-tert-butylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 58371098
2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]
CID 142015857
9-(3,5-dimethylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 158311989
6,6,12,12-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene
CID 101421308
2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene
CID 102297463
9-[4-(4-methylphenyl)phenyl]-9-phenyl-2,7-bis(4-phenylphenyl)fluorene
CID 58894820
9-(4-methoxyphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 59982767

Frequently Asked Questions

What is the IUPAC name of 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The IUPAC name of 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene (CID 59383245) is 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene.
What is the SMILES notation for 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The canonical SMILES for 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sccc32)-c2sccc2C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The InChIKey is RYYLHLGIRQBKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34S2/c1-27-5-13-31(14-6-27)43(32-15-7-28(2)8-16-32)37-21-23-45-41(37)35-25-36-40(26-39(35)43)44(38-22-24-46-42(36)38,33-17-9-29(3)10-18-33)34-19-11-30(4)12-20-34/h5-26H,1-4H3.
What are the key properties of 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene has a molecular weight of 626.89 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene is sourced from PubChem (CID 59383245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).