4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C39H24N2S — CID 134389004

IUPAC4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7sc6n5c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C39H24N2S/c1-2-10-25(11-3-1)26-18-20-27(21-19-26)36-29-12-4-6-14-31(29)37(32-15-7-5-13-30(32)36)28-22-23-35-40-38-33-16-8-9-17-34(33)42-39(38)41(35)24-28/h1-24H
InChIKeyOURQKTPUFQULST-UHFFFAOYSA-N
MW552.70 g/mol
LogP11.01
Rot. Bonds3

About 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 134389004) has the molecular formula C39H24N2S and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
PubChem CID134389004
Molecular FormulaC39H24N2S
Molecular Weight552.70 g/mol
Exact Mass552.17
IUPAC Name4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7sc6n5c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C39H24N2S/c1-2-10-25(11-3-1)26-18-20-27(21-19-26)36-29-12-4-6-14-31(29)37(32-15-7-5-13-30(32)36)28-22-23-35-40-38-33-16-8-9-17-34(33)42-39(38)41(35)24-28/h1-24H
InChIKeyOURQKTPUFQULST-UHFFFAOYSA-N
XLogP11.01
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene with MolForge

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Related Compounds

4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389183
4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389162
4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389061
4-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 132915926
4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 132915932
4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389099
4-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389299
4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389144
4-[3-(7'-pyridin-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134388954
5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389311
6-phenyl-2-[4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]phenyl]imidazo[1,2-a]pyridine
CID 89089695
2-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 69206815

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The IUPAC name of 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 134389004) is 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.
What is the SMILES notation for 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The canonical SMILES for 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7sc6n5c4)c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The InChIKey is OURQKTPUFQULST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2S/c1-2-10-25(11-3-1)26-18-20-27(21-19-26)36-29-12-4-6-14-31(29)37(32-15-7-5-13-30(32)36)28-22-23-35-40-38-33-16-8-9-17-34(33)42-39(38)41(35)24-28/h1-24H.
What are the key properties of 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 552.70 g/mol, XLogP of 11.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 134389004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).