11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole

C52H35N5 — CID 134240128

IUPAC11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
SMILESC1=CCC(c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c5c43)n2)C=C1
InChIInChI=1S/C52H35N5/c1-3-16-34(17-4-1)44-33-45(35-18-5-2-6-19-35)54-52(53-44)57-49-29-14-10-25-41(49)43-31-30-42-40-24-9-13-28-48(40)56(50(42)51(43)57)37-21-15-20-36(32-37)55-46-26-11-7-22-38(46)39-23-8-12-27-47(39)55/h1-18,20-33,35H,19H2
InChIKeyRCXKGEOFKOBAMA-UHFFFAOYSA-N
MW729.89 g/mol
LogP13.03
Rot. Bonds5

About 11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole

11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole (PubChem CID 134240128) has the molecular formula C52H35N5 and a molecular weight of 729.89 g/mol. Its IUPAC name is 11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole.

Molecular Properties

Compound Name11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
PubChem CID134240128
Molecular FormulaC52H35N5
Molecular Weight729.89 g/mol
Exact Mass729.29
IUPAC Name11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
SMILESC1=CCC(c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c5c43)n2)C=C1
InChIInChI=1S/C52H35N5/c1-3-16-34(17-4-1)44-33-45(35-18-5-2-6-19-35)54-52(53-44)57-49-29-14-10-25-41(49)43-31-30-42-40-24-9-13-28-48(40)56(50(42)51(43)57)37-21-15-20-36(32-37)55-46-26-11-7-22-38(46)39-23-8-12-27-47(39)55/h1-18,20-33,35H,19H2
InChIKeyRCXKGEOFKOBAMA-UHFFFAOYSA-N
XLogP13.03
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.89
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 130184056
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 134438469
11-phenyl-12-[3-[6-phenyl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]indolo[2,3-a]carbazole
CID 121465287
5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 155236787
11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 169036862
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
12-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazole
CID 140904004
12-[4,6-bis(6-phenyl-3-pyridinyl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 58142345
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677
3-[9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 165155084
12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-7-phenylindolo[2,3-b]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 161105054
12-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 134168896

Frequently Asked Questions

What is the IUPAC name of 11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole?
The IUPAC name of 11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole (CID 134240128) is 11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole.
What is the SMILES notation for 11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole?
The canonical SMILES for 11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole is C1=CCC(c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c5c43)n2)C=C1.
What is the InChIKey of 11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole?
The InChIKey is RCXKGEOFKOBAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5/c1-3-16-34(17-4-1)44-33-45(35-18-5-2-6-19-35)54-52(53-44)57-49-29-14-10-25-41(49)43-31-30-42-40-24-9-13-28-48(40)56(50(42)51(43)57)37-21-15-20-36(32-37)55-46-26-11-7-22-38(46)39-23-8-12-27-47(39)55/h1-18,20-33,35H,19H2.
What are the key properties of 11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole?
11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole has a molecular weight of 729.89 g/mol, XLogP of 13.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole is sourced from PubChem (CID 134240128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).