9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole

C53H43N5 — CID 139569825

IUPAC9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole
SMILESC1=CCC(C2NC(c3cccc(-n4c5c(c6cc7cc(N8c9cc%10ccccc%10cc9C9C=CC=CC98)ccc7cc64)C=CCC5)c3)=NC(c3ccccc3)N2)C=C1
InChIInChI=1S/C53H43N5/c1-3-14-34(15-4-1)51-54-52(35-16-5-2-6-17-35)56-53(55-51)39-20-13-21-41(28-39)57-47-24-11-10-23-44(47)46-31-40-29-42(27-26-38(40)33-50(46)57)58-48-25-12-9-22-43(48)45-30-36-18-7-8-19-37(36)32-49(45)58/h1-10,12-16,18-23,25-33,35,43,48,51-52,54H,11,17,24H2,(H,55,56)
InChIKeyLOXWTUDHHRPRKI-UHFFFAOYSA-N
MW749.96 g/mol
LogP11.72
Rot. Bonds5

About 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole

9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole (PubChem CID 139569825) has the molecular formula C53H43N5 and a molecular weight of 749.96 g/mol. Its IUPAC name is 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole.

Molecular Properties

Compound Name9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole
PubChem CID139569825
Molecular FormulaC53H43N5
Molecular Weight749.96 g/mol
Exact Mass749.35
IUPAC Name9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole
SMILESC1=CCC(C2NC(c3cccc(-n4c5c(c6cc7cc(N8c9cc%10ccccc%10cc9C9C=CC=CC98)ccc7cc64)C=CCC5)c3)=NC(c3ccccc3)N2)C=C1
InChIInChI=1S/C53H43N5/c1-3-14-34(15-4-1)51-54-52(35-16-5-2-6-17-35)56-53(55-51)39-20-13-21-41(28-39)57-47-24-11-10-23-44(47)46-31-40-29-42(27-26-38(40)33-50(46)57)58-48-25-12-9-22-43(48)45-30-36-18-7-8-19-37(36)32-49(45)58/h1-10,12-16,18-23,25-33,35,43,48,51-52,54H,11,17,24H2,(H,55,56)
InChIKeyLOXWTUDHHRPRKI-UHFFFAOYSA-N
XLogP11.72
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole with MolForge

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Related Compounds

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CID 145085044
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Frequently Asked Questions

What is the IUPAC name of 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole?
The IUPAC name of 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole (CID 139569825) is 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole.
What is the SMILES notation for 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole?
The canonical SMILES for 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole is C1=CCC(C2NC(c3cccc(-n4c5c(c6cc7cc(N8c9cc%10ccccc%10cc9C9C=CC=CC98)ccc7cc64)C=CCC5)c3)=NC(c3ccccc3)N2)C=C1.
What is the InChIKey of 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole?
The InChIKey is LOXWTUDHHRPRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N5/c1-3-14-34(15-4-1)51-54-52(35-16-5-2-6-17-35)56-53(55-51)39-20-13-21-41(28-39)57-47-24-11-10-23-44(47)46-31-40-29-42(27-26-38(40)33-50(46)57)58-48-25-12-9-22-43(48)45-30-36-18-7-8-19-37(36)32-49(45)58/h1-10,12-16,18-23,25-33,35,43,48,51-52,54H,11,17,24H2,(H,55,56).
What are the key properties of 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole?
9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole has a molecular weight of 749.96 g/mol, XLogP of 11.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole is sourced from PubChem (CID 139569825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).