4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole

C40H27N3 — CID 144976290

IUPAC4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole
SMILESC1=CC=CC=1c1ccc(-n2c3c(c4c(-c5cncc6c5c5ccccc5n6-c5ccccc5)cccc42)CCC=C3)cc1
InChIInChI=1S/C40H27N3/c1-2-13-29(14-3-1)43-36-19-9-7-16-33(36)40-34(25-41-26-38(40)43)31-17-10-20-37-39(31)32-15-6-8-18-35(32)42(37)30-23-21-28(22-24-30)27-11-4-5-12-27/h1-5,7-11,13-14,16-26H,6,15H2
InChIKeyWMDJBEAWZLVAAH-UHFFFAOYSA-N
MW549.68 g/mol
LogP9.86
Rot. Bonds4

About 4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole

4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole (PubChem CID 144976290) has the molecular formula C40H27N3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole.

Molecular Properties

Compound Name4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole
PubChem CID144976290
Molecular FormulaC40H27N3
Molecular Weight549.68 g/mol
Exact Mass549.22
IUPAC Name4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole
SMILESC1=CC=CC=1c1ccc(-n2c3c(c4c(-c5cncc6c5c5ccccc5n6-c5ccccc5)cccc42)CCC=C3)cc1
InChIInChI=1S/C40H27N3/c1-2-13-29(14-3-1)43-36-19-9-7-16-33(36)40-34(25-41-26-38(40)43)31-17-10-20-37-39(31)32-15-6-8-18-35(32)42(37)30-23-21-28(22-24-30)27-11-4-5-12-27/h1-5,7-11,13-14,16-26H,6,15H2
InChIKeyWMDJBEAWZLVAAH-UHFFFAOYSA-N
XLogP9.86
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole
CID 139456072
9-phenyl-4-[9-(4-phenylphenyl)carbazol-1-yl]pyrido[3,4-b]indole
CID 118587512
ethane;9-phenyl-6-(9-phenyl-5,6-dihydrocarbazol-4-yl)pyrido[2,3-b]indole
CID 144976551
4-phenyl-9-[2-[2-(5-phenyl-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]carbazole
CID 167285061
N-dibenzofuran-1-yl-9-phenyl-N-[2-(9-phenylcarbazol-2-yl)phenyl]-5,6-dihydrocarbazol-4-amine
CID 170286626
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-(9-phenyl-5,6-dihydrocarbazol-4-yl)indolo[3,2-c]carbazole
CID 146849821
9-[4-[6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138614706
5-(3-carbazol-9-ylphenyl)-11-[3-(12-phenyl-1,2-dihydroindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-b]carbazole
CID 88950410
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene
CID 170137828
9-[4-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2,5-dimethylphenyl]phenyl]carbazole
CID 71097259
9-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,6-diphenylpyrazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 170262472

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole?
The IUPAC name of 4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole (CID 144976290) is 4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole.
What is the SMILES notation for 4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole?
The canonical SMILES for 4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole is C1=CC=CC=1c1ccc(-n2c3c(c4c(-c5cncc6c5c5ccccc5n6-c5ccccc5)cccc42)CCC=C3)cc1.
What is the InChIKey of 4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole?
The InChIKey is WMDJBEAWZLVAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3/c1-2-13-29(14-3-1)43-36-19-9-7-16-33(36)40-34(25-41-26-38(40)43)31-17-10-20-37-39(31)32-15-6-8-18-35(32)42(37)30-23-21-28(22-24-30)27-11-4-5-12-27/h1-5,7-11,13-14,16-26H,6,15H2.
What are the key properties of 4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole?
4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole has a molecular weight of 549.68 g/mol, XLogP of 9.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-5,6-dihydrocarbazol-4-yl]-9-phenylpyrido[3,4-b]indole is sourced from PubChem (CID 144976290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).