12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C38H22S — CID 171045211

IUPAC12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc6c7c(cccc57)-c5ccccc5S6)ccc5ccc2c3c54)cc1
InChIInChI=1S/C38H22S/c1-2-7-23(8-3-1)26-17-13-24-16-20-33-27(18-14-25-15-19-32(26)36(24)37(25)33)28-21-22-35-38-30(28)10-6-11-31(38)29-9-4-5-12-34(29)39-35/h1-22H
InChIKeyHKAPPWHOWXRLAI-UHFFFAOYSA-N
MW510.66 g/mol
LogP11.20
Rot. Bonds2

About 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 171045211) has the molecular formula C38H22S and a molecular weight of 510.66 g/mol. Its IUPAC name is 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

Compound Name12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
PubChem CID171045211
Molecular FormulaC38H22S
Molecular Weight510.66 g/mol
Exact Mass510.14
IUPAC Name12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc6c7c(cccc57)-c5ccccc5S6)ccc5ccc2c3c54)cc1
InChIInChI=1S/C38H22S/c1-2-7-23(8-3-1)26-17-13-24-16-20-33-27(18-14-25-15-19-32(26)36(24)37(25)33)28-21-22-35-38-30(28)10-6-11-31(38)29-9-4-5-12-34(29)39-35/h1-22H
InChIKeyHKAPPWHOWXRLAI-UHFFFAOYSA-N
XLogP11.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 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

12-[4-(4-naphthalen-1-ylphenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297934
12-(2-pyren-1-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044680
12-(12-phenylbenzo[a]anthracen-7-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171046066
12-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045389
1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
12-benzo[a]anthracen-3-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045630
12-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170042559
5-pyren-1-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171046005
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
2-(4-phenylnaphthalen-1-yl)-4-(2-phenylphenyl)-6-(4-pyren-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 176632742
12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 167274889
12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170021853

Frequently Asked Questions

What is the IUPAC name of 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The IUPAC name of 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 171045211) is 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.
What is the SMILES notation for 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The canonical SMILES for 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc(-c2ccc3ccc4c(-c5ccc6c7c(cccc57)-c5ccccc5S6)ccc5ccc2c3c54)cc1.
What is the InChIKey of 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The InChIKey is HKAPPWHOWXRLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S/c1-2-7-23(8-3-1)26-17-13-24-16-20-33-27(18-14-25-15-19-32(26)36(24)37(25)33)28-21-22-35-38-30(28)10-6-11-31(38)29-9-4-5-12-34(29)39-35/h1-22H.
What are the key properties of 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 510.66 g/mol, XLogP of 11.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 171045211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).