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

C40H24S — CID 171046066

IUPAC12-(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
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3S4)c3ccc4ccccc4c23)cc1
InChIInChI=1S/C40H24S/c1-2-12-26(13-3-1)37-30-16-6-7-17-31(30)38(34-22-21-25-11-4-5-14-27(25)40(34)37)33-23-24-36-39-29(18-10-19-32(33)39)28-15-8-9-20-35(28)41-36/h1-24H
InChIKeyJBIPBDBSGXCWNJ-UHFFFAOYSA-N
MW536.70 g/mol
LogP11.77
Rot. Bonds2

About 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

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 (PubChem CID 171046066) has the molecular formula C40H24S and a molecular weight of 536.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID171046066
Molecular FormulaC40H24S
Molecular Weight536.70 g/mol
Exact Mass536.16
IUPAC Name12-(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
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3S4)c3ccc4ccccc4c23)cc1
InChIInChI=1S/C40H24S/c1-2-12-26(13-3-1)37-30-16-6-7-17-31(30)38(34-22-21-25-11-4-5-14-27(25)40(34)37)33-23-24-36-39-29(18-10-19-32(33)39)28-15-8-9-20-35(28)41-36/h1-24H
InChIKeyJBIPBDBSGXCWNJ-UHFFFAOYSA-N
XLogP11.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-naphthalen-1-yl-12-(4-phenylphenyl)benzo[a]anthracene
CID 58535980
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
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
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
CID 154011898
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
4-naphthalen-1-yl-1,7-bis(10-phenylanthracen-9-yl)phenanthrene
CID 142721790
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
azane;7,12-diphenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;ethane
CID 144663155
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
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3S4)c3ccc4ccccc4c23)cc1.
What is the InChIKey of 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?
The InChIKey is JBIPBDBSGXCWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24S/c1-2-12-26(13-3-1)37-30-16-6-7-17-31(30)38(34-22-21-25-11-4-5-14-27(25)40(34)37)33-23-24-36-39-29(18-10-19-32(33)39)28-15-8-9-20-35(28)41-36/h1-24H.
What are the key properties of 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?
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 has a molecular weight of 536.70 g/mol, XLogP of 11.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171046066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).