14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

C28H17N3S — CID 138640043

IUPAC14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3ncncc35)cc2)cc1
InChIInChI=1S/C28H17N3S/c1-2-6-18(7-3-1)19-10-12-20(13-11-19)31-25-9-5-4-8-21(25)22-14-23-24-16-29-17-30-28(24)32-27(23)15-26(22)31/h1-17H
InChIKeyIXBWJHCSQKUJHW-UHFFFAOYSA-N
MW427.53 g/mol
LogP7.61
Rot. Bonds2

About 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (PubChem CID 138640043) has the molecular formula C28H17N3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.

Molecular Properties

Compound Name14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
PubChem CID138640043
Molecular FormulaC28H17N3S
Molecular Weight427.53 g/mol
Exact Mass427.11
IUPAC Name14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3ncncc35)cc2)cc1
InChIInChI=1S/C28H17N3S/c1-2-6-18(7-3-1)19-10-12-20(13-11-19)31-25-9-5-4-8-21(25)22-14-23-24-16-29-17-30-28(24)32-27(23)15-26(22)31/h1-17H
InChIKeyIXBWJHCSQKUJHW-UHFFFAOYSA-N
XLogP7.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene with MolForge

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Related Compounds

20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
CID 138640258
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
7-[3-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193329
7-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193195
3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 163774507
5-phenyl-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 142356573
3-(9-phenylcarbazol-3-yl)-9-(18-phenyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)carbazole
CID 135171603
11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 167193260
5-(4-phenylphenyl)-11-(5-phenylpyrimidin-2-yl)indolo[3,2-b]carbazole
CID 155139599
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502936
10-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223312

Frequently Asked Questions

What is the IUPAC name of 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The IUPAC name of 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (CID 138640043) is 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.
What is the SMILES notation for 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The canonical SMILES for 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3ncncc35)cc2)cc1.
What is the InChIKey of 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The InChIKey is IXBWJHCSQKUJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3S/c1-2-6-18(7-3-1)19-10-12-20(13-11-19)31-25-9-5-4-8-21(25)22-14-23-24-16-29-17-30-28(24)32-27(23)15-26(22)31/h1-17H.
What are the key properties of 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene has a molecular weight of 427.53 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is sourced from PubChem (CID 138640043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).