5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole

C43H28N4 — CID 147082083

IUPAC5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole
SMILESC1=CC=Cc2nc(-c3ccc4c(c3)C3C=CC=CC3N4c3ccccc3)nc(-n3c4ccccc4c4cc5ccccc5cc43)c2C=1
InChIInChI=1S/C43H28N4/c1-3-15-31(16-4-1)46-38-21-11-9-17-32(38)35-26-30(23-24-40(35)46)42-44-37-20-6-2-5-19-34(37)43(45-42)47-39-22-12-10-18-33(39)36-25-28-13-7-8-14-29(28)27-41(36)47/h1-4,6-27,32,38H
InChIKeyBHCXCAQLVKVQID-UHFFFAOYSA-N
MW600.73 g/mol
LogP10.32
Rot. Bonds3

About 5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole

5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole (PubChem CID 147082083) has the molecular formula C43H28N4 and a molecular weight of 600.73 g/mol. Its IUPAC name is 5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole
PubChem CID147082083
Molecular FormulaC43H28N4
Molecular Weight600.73 g/mol
Exact Mass600.23
IUPAC Name5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole
SMILESC1=CC=Cc2nc(-c3ccc4c(c3)C3C=CC=CC3N4c3ccccc3)nc(-n3c4ccccc4c4cc5ccccc5cc43)c2C=1
InChIInChI=1S/C43H28N4/c1-3-15-31(16-4-1)46-38-21-11-9-17-32(38)35-26-30(23-24-40(35)46)42-44-37-20-6-2-5-19-34(37)43(45-42)47-39-22-12-10-18-33(39)36-25-28-13-7-8-14-29(28)27-41(36)47/h1-4,6-27,32,38H
InChIKeyBHCXCAQLVKVQID-UHFFFAOYSA-N
XLogP10.32
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 138743723
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole
CID 156571392
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
9-phenyl-3-[9-(4-pyridin-3-ylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 129074552
9-phenyl-3-[9-(4-phenylquinolin-2-yl)-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 166750436
16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene
CID 145403925
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
4-(4a,9a-dihydrocarbazol-9-yl)-9-[3-[4-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134187059

Frequently Asked Questions

What is the IUPAC name of 5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole?
The IUPAC name of 5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole (CID 147082083) is 5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole?
The canonical SMILES for 5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole is C1=CC=Cc2nc(-c3ccc4c(c3)C3C=CC=CC3N4c3ccccc3)nc(-n3c4ccccc4c4cc5ccccc5cc43)c2C=1.
What is the InChIKey of 5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole?
The InChIKey is BHCXCAQLVKVQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4/c1-3-15-31(16-4-1)46-38-21-11-9-17-32(38)35-26-30(23-24-40(35)46)42-44-37-20-6-2-5-19-34(37)43(45-42)47-39-22-12-10-18-33(39)36-25-28-13-7-8-14-29(28)27-41(36)47/h1-4,6-27,32,38H.
What are the key properties of 5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole?
5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole has a molecular weight of 600.73 g/mol, XLogP of 10.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole is sourced from PubChem (CID 147082083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).