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

C37H23ClN4 — CID 139569725

IUPAC4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
SMILESClc1cccc2c3cc4ccccc4cc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12
InChIInChI=1S/C37H23ClN4/c38-32-17-9-16-30-31-22-27-14-7-8-15-28(27)23-33(31)42(34(30)32)29-20-18-26(19-21-29)37-40-35(24-10-3-1-4-11-24)39-36(41-37)25-12-5-2-6-13-25/h1-23H
InChIKeyXJMQXIGTRCIOKS-UHFFFAOYSA-N
MW559.07 g/mol
LogP9.78
Rot. Bonds4

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

4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (PubChem CID 139569725) has the molecular formula C37H23ClN4 and a molecular weight of 559.07 g/mol. Its IUPAC name is 4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
PubChem CID139569725
Molecular FormulaC37H23ClN4
Molecular Weight559.07 g/mol
Exact Mass558.16
IUPAC Name4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
SMILESClc1cccc2c3cc4ccccc4cc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12
InChIInChI=1S/C37H23ClN4/c38-32-17-9-16-30-31-22-27-14-7-8-15-28(27)23-33(31)42(34(30)32)29-20-18-26(19-21-29)37-40-35(24-10-3-1-4-11-24)39-36(41-37)25-12-5-2-6-13-25/h1-23H
InChIKeyXJMQXIGTRCIOKS-UHFFFAOYSA-N
XLogP9.78
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[4-(9-phenylcarbazol-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621588
12-[4-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166917528
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122523984
5-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621065
5-[4-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[b]carbazole;5-[4-[4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[b]carbazole
CID 162025172
25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 126719672
5-[3-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621945
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 70836926
5-[4-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[b]carbazole
CID 167032394
12-[3-naphthalen-1-yl-4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155450678
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502133
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-phenylcarbazole
CID 146491445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
The IUPAC name of 4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (CID 139569725) is 4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.
What is the SMILES notation for 4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
The canonical SMILES for 4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is Clc1cccc2c3cc4ccccc4cc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12.
What is the InChIKey of 4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
The InChIKey is XJMQXIGTRCIOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23ClN4/c38-32-17-9-16-30-31-22-27-14-7-8-15-28(27)23-33(31)42(34(30)32)29-20-18-26(19-21-29)37-40-35(24-10-3-1-4-11-24)39-36(41-37)25-12-5-2-6-13-25/h1-23H.
What are the key properties of 4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole has a molecular weight of 559.07 g/mol, XLogP of 9.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 139569725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).