8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene

C31H20N2S — CID 144848485

IUPAC8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4cccnc4c4c5ccccc5sc43)c2)cc1
InChIInChI=1S/C31H20N2S/c1-3-10-21(11-4-1)23-18-24(22-12-5-2-6-13-22)20-25(19-23)33-27-15-9-17-32-30(27)29-26-14-7-8-16-28(26)34-31(29)33/h1-20H
InChIKeyXVHXLAALGYJWGQ-UHFFFAOYSA-N
MW452.58 g/mol
LogP8.73
Rot. Bonds3

About 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene

8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene (PubChem CID 144848485) has the molecular formula C31H20N2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene.

Molecular Properties

Compound Name8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
PubChem CID144848485
Molecular FormulaC31H20N2S
Molecular Weight452.58 g/mol
Exact Mass452.13
IUPAC Name8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4cccnc4c4c5ccccc5sc43)c2)cc1
InChIInChI=1S/C31H20N2S/c1-3-10-21(11-4-1)23-18-24(22-12-5-2-6-13-22)20-25(19-23)33-27-15-9-17-32-30(27)29-26-14-7-8-16-28(26)34-31(29)33/h1-20H
InChIKeyXVHXLAALGYJWGQ-UHFFFAOYSA-N
XLogP8.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene with MolForge

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Related Compounds

8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
CID 144848500
8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693074
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361308
4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole
CID 118262679
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
CID 134361310
6-[3-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693061
9-dibenzothiophen-4-yl-6-[9-(3,5-diphenylphenyl)carbazol-3-yl]pyrido[2,3-b]indole
CID 146187552
9-(3,5-diphenylphenyl)carbazole
CID 86068368
8-[3-(2-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693027
9-[3-(3-carbazol-9-ylphenyl)phenyl]-14-phenyl-4,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 146973645
3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
CID 134361309
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene?
The IUPAC name of 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene (CID 144848485) is 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene.
What is the SMILES notation for 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene?
The canonical SMILES for 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4cccnc4c4c5ccccc5sc43)c2)cc1.
What is the InChIKey of 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene?
The InChIKey is XVHXLAALGYJWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2S/c1-3-10-21(11-4-1)23-18-24(22-12-5-2-6-13-22)20-25(19-23)33-27-15-9-17-32-30(27)29-26-14-7-8-16-28(26)34-31(29)33/h1-20H.
What are the key properties of 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene?
8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene has a molecular weight of 452.58 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-diphenylphenyl)-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene is sourced from PubChem (CID 144848485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).