2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

C42H24S — CID 171057157

IUPAC2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4ccc(-c5ccc6ccc7cccc8sc5c6c78)cc4c3)cc21
InChIInChI=1S/C42H24S/c1-2-8-32-26(6-1)18-21-36-34-9-3-4-10-35(34)37(24-38(32)36)30-17-13-25-12-16-29(22-31(25)23-30)33-20-19-28-15-14-27-7-5-11-39-40(27)41(28)42(33)43-39/h1-24H
InChIKeyGZKLTLQCPYVOMR-UHFFFAOYSA-N
MW560.72 g/mol
LogP12.59
Rot. Bonds2

About 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (PubChem CID 171057157) has the molecular formula C42H24S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene.

Molecular Properties

Compound Name2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
PubChem CID171057157
Molecular FormulaC42H24S
Molecular Weight560.72 g/mol
Exact Mass560.16
IUPAC Name2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4ccc(-c5ccc6ccc7cccc8sc5c6c78)cc4c3)cc21
InChIInChI=1S/C42H24S/c1-2-8-32-26(6-1)18-21-36-34-9-3-4-10-35(34)37(24-38(32)36)30-17-13-25-12-16-29(22-31(25)23-30)33-20-19-28-15-14-27-7-5-11-39-40(27)41(28)42(33)43-39/h1-24H
InChIKeyGZKLTLQCPYVOMR-UHFFFAOYSA-N
XLogP12.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-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

2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 171057154
10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 171057143
4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline
CID 171057150
3-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 171057219
2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine
CID 171057182
2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-1,3,5-triazine
CID 171051434
5-(9-naphthalen-2-ylchrysen-3-yl)naphtho[1,2-b][1]benzothiole;5-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole;5-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiole;5-[4-(3-triphenylen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiole;5-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 159374345
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine
CID 169007355
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 147403214
N-(4-chrysen-6-ylphenyl)-3-[6-[3-[4-(N-(4-chrysen-6-ylphenyl)-4-dibenzothiophen-4-ylanilino)phenyl]phenyl]dibenzothiophen-1-yl]-N-(4-phenylphenyl)aniline
CID 170137054

Frequently Asked Questions

What is the IUPAC name of 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
The IUPAC name of 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (CID 171057157) is 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene.
What is the SMILES notation for 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
The canonical SMILES for 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene is c1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4ccc(-c5ccc6ccc7cccc8sc5c6c78)cc4c3)cc21.
What is the InChIKey of 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
The InChIKey is GZKLTLQCPYVOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24S/c1-2-8-32-26(6-1)18-21-36-34-9-3-4-10-35(34)37(24-38(32)36)30-17-13-25-12-16-29(22-31(25)23-30)33-20-19-28-15-14-27-7-5-11-39-40(27)41(28)42(33)43-39/h1-24H.
What are the key properties of 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene has a molecular weight of 560.72 g/mol, XLogP of 12.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene is sourced from PubChem (CID 171057157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).