9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole

C47H31N5 — CID 163664965

IUPAC9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c(-c6ccccc6)c6ccn(-c7ccccc7)c6cc54)c3)n2)cc1
InChIInChI=1S/C47H31N5/c1-5-16-32(17-6-1)43-39-28-29-51(36-23-11-4-12-24-36)41(39)31-42-44(43)38-26-13-14-27-40(38)52(42)37-25-15-22-35(30-37)47-49-45(33-18-7-2-8-19-33)48-46(50-47)34-20-9-3-10-21-34/h1-31H
InChIKeyIXOUMPHYZUHASQ-UHFFFAOYSA-N
MW665.80 g/mol
LogP11.58
Rot. Bonds6

About 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole (PubChem CID 163664965) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole.

Molecular Properties

Compound Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole
PubChem CID163664965
Molecular FormulaC47H31N5
Molecular Weight665.80 g/mol
Exact Mass665.26
IUPAC Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c(-c6ccccc6)c6ccn(-c7ccccc7)c6cc54)c3)n2)cc1
InChIInChI=1S/C47H31N5/c1-5-16-32(17-6-1)43-39-28-29-51(36-23-11-4-12-24-36)41(39)31-42-44(43)38-26-13-14-27-40(38)52(42)37-25-15-22-35(30-37)47-49-45(33-18-7-2-8-19-33)48-46(50-47)34-20-9-3-10-21-34/h1-31H
InChIKeyIXOUMPHYZUHASQ-UHFFFAOYSA-N
XLogP11.58
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[2,3-c]carbazole
CID 90130563
23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-diphenyl-9,18,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaene
CID 90267290
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7,12-diphenylindolo[2,3-b]carbazole
CID 170255499
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene
CID 90184104
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylcarbazole
CID 176837765
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122598828
10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenylpyrrolo[3,2-a]carbazole
CID 123855257
10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene
CID 90223606
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,4-diphenylpyrrolo[3,2-c]carbazole
CID 90270859
9-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 153208818
9-[3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901387
2,7-di(carbazol-9-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 146179701

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole?
The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole (CID 163664965) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole.
What is the SMILES notation for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole?
The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c(-c6ccccc6)c6ccn(-c7ccccc7)c6cc54)c3)n2)cc1.
What is the InChIKey of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole?
The InChIKey is IXOUMPHYZUHASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5/c1-5-16-32(17-6-1)43-39-28-29-51(36-23-11-4-12-24-36)41(39)31-42-44(43)38-26-13-14-27-40(38)52(42)37-25-15-22-35(30-37)47-49-45(33-18-7-2-8-19-33)48-46(50-47)34-20-9-3-10-21-34/h1-31H.
What are the key properties of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole?
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole has a molecular weight of 665.80 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole is sourced from PubChem (CID 163664965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).