6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C42H30S2 — CID 145023009

IUPAC6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCc1cc2c(s1)-c1cc3c(cc1C2(c1ccccc1)c1ccccc1)-c1sc(C)cc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H30S2/c1-27-23-37-39(43-27)33-25-36-34(26-35(33)41(37,29-15-7-3-8-16-29)30-17-9-4-10-18-30)40-38(24-28(2)44-40)42(36,31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-26H,1-2H3
InChIKeyVEISAMUNPXLXFL-UHFFFAOYSA-N
MW598.84 g/mol
LogP11.15
Rot. Bonds4

About 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 145023009) has the molecular formula C42H30S2 and a molecular weight of 598.84 g/mol. Its IUPAC name is 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID145023009
Molecular FormulaC42H30S2
Molecular Weight598.84 g/mol
Exact Mass598.18
IUPAC Name6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCc1cc2c(s1)-c1cc3c(cc1C2(c1ccccc1)c1ccccc1)-c1sc(C)cc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H30S2/c1-27-23-37-39(43-27)33-25-36-34(26-35(33)41(37,29-15-7-3-8-16-29)30-17-9-4-10-18-30)40-38(24-28(2)44-40)42(36,31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-26H,1-2H3
InChIKeyVEISAMUNPXLXFL-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.84
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene with MolForge

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Related Compounds

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
9,9,18,18-tetrakis(4-hexylphenyl)-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 59383242
7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
CID 146564071
2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene
CID 102297463
methane;2-methyl-9,9-diphenylfluorene
CID 144583572
9-[4-(4-methylphenyl)phenyl]-9-phenyl-2,7-bis(4-phenylphenyl)fluorene
CID 58894820
7-methyl-4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-2,1,3-benzothiadiazole
CID 118457211
6,6,12,12-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene
CID 101421308
2-methyl-4,4-diphenyl-5,6-dihydrocyclopenta[b]thiophene
CID 4593974
2-methyl-9,9-diphenyl-7-(4-phenylphenyl)fluorene
CID 144950232
9,9-diphenylfluorene;methane
CID 145140147
9,9-diphenylfluorene;methane
CID 145331804

Frequently Asked Questions

What is the IUPAC name of 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 145023009) is 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is Cc1cc2c(s1)-c1cc3c(cc1C2(c1ccccc1)c1ccccc1)-c1sc(C)cc1C3(c1ccccc1)c1ccccc1.
What is the InChIKey of 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is VEISAMUNPXLXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30S2/c1-27-23-37-39(43-27)33-25-36-34(26-35(33)41(37,29-15-7-3-8-16-29)30-17-9-4-10-18-30)40-38(24-28(2)44-40)42(36,31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-26H,1-2H3.
What are the key properties of 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 598.84 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 145023009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).