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

C49H44S2 — CID 123754802

IUPAC6-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
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C(C)(C)C)sc2-4)cc1
InChIInChI=1S/C49H44S2/c1-29-9-17-34(18-10-29)48(35-19-11-30(2)12-20-35)40-27-39-41(26-38(40)45-42(48)25-33(5)50-45)49(36-21-13-31(3)14-22-36,37-23-15-32(4)16-24-37)43-28-44(47(6,7)8)51-46(39)43/h9-28H,1-8H3
InChIKeyFNGKTWSMNVCICN-UHFFFAOYSA-N
MW697.02 g/mol
LogP13.38
Rot. Bonds4

About 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

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 (PubChem CID 123754802) has the molecular formula C49H44S2 and a molecular weight of 697.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID123754802
Molecular FormulaC49H44S2
Molecular Weight697.02 g/mol
Exact Mass696.29
IUPAC Name6-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
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C(C)(C)C)sc2-4)cc1
InChIInChI=1S/C49H44S2/c1-29-9-17-34(18-10-29)48(35-19-11-30(2)12-20-35)40-27-39-41(26-38(40)45-42(48)25-33(5)50-45)49(36-21-13-31(3)14-22-36,37-23-15-32(4)16-24-37)43-28-44(47(6,7)8)51-46(39)43/h9-28H,1-8H3
InChIKeyFNGKTWSMNVCICN-UHFFFAOYSA-N
XLogP13.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.02
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 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

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
3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine
CID 123741450
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
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
9-(4-tert-butylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 58371098
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-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene
CID 102297463
bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-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 90762513
6,6,12,12-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene
CID 101421308
2-tert-butyl-4,4-dimethyl-6-propan-2-ylindeno[1,2-b]thiophene
CID 155041547
6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene
CID 118516625
9-(3,5-dimethylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 158311989

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C(C)(C)C)sc2-4)cc1.
What is the InChIKey of 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?
The InChIKey is FNGKTWSMNVCICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44S2/c1-29-9-17-34(18-10-29)48(35-19-11-30(2)12-20-35)40-27-39-41(26-38(40)45-42(48)25-33(5)50-45)49(36-21-13-31(3)14-22-36,37-23-15-32(4)16-24-37)43-28-44(47(6,7)8)51-46(39)43/h9-28H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 697.02 g/mol, XLogP of 13.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123754802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).