9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole

C53H40N4 — CID 146321185

IUPAC9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole
SMILESCC1C=Cc2c(n(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-n4c5c(c6ccccc64)C=CCC5)c3)c3ccccc23)C1
InChIInChI=1S/C53H40N4/c1-35-24-29-46-45-20-10-13-23-51(45)57(52(46)30-35)42-32-40(31-41(33-42)56-49-21-11-8-18-43(49)44-19-9-12-22-50(44)56)48-34-47(54-53(55-48)39-16-6-3-7-17-39)38-27-25-37(26-28-38)36-14-4-2-5-15-36/h2-11,13-21,23-29,31-35H,12,22,30H2,1H3
InChIKeyOFCHIKSSHRQHKD-UHFFFAOYSA-N
MW732.93 g/mol
LogP13.20
Rot. Bonds6

About 9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole

9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole (PubChem CID 146321185) has the molecular formula C53H40N4 and a molecular weight of 732.93 g/mol. Its IUPAC name is 9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole.

Molecular Properties

Compound Name9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole
PubChem CID146321185
Molecular FormulaC53H40N4
Molecular Weight732.93 g/mol
Exact Mass732.33
IUPAC Name9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole
SMILESCC1C=Cc2c(n(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-n4c5c(c6ccccc64)C=CCC5)c3)c3ccccc23)C1
InChIInChI=1S/C53H40N4/c1-35-24-29-46-45-20-10-13-23-51(45)57(52(46)30-35)42-32-40(31-41(33-42)56-49-21-11-8-18-43(49)44-19-9-12-22-50(44)56)48-34-47(54-53(55-48)39-16-6-3-7-17-39)38-27-25-37(26-28-38)36-14-4-2-5-15-36/h2-11,13-21,23-29,31-35H,12,22,30H2,1H3
InChIKeyOFCHIKSSHRQHKD-UHFFFAOYSA-N
XLogP13.20
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-dihydrocarbazole
CID 146489535
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
9-(4,6-diphenylpyrimidin-2-yl)-2-methyl-6-phenyl-1,2-dihydrocarbazole
CID 145390737
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170137926
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenyl-8,9-dihydroindolo[2,3-b]carbazole
CID 149205020
11-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170138762
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
9-[3-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
CID 88530509
9-[3-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenylcarbazole
CID 171763921
12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-3,4-dihydroindolo[3,2-c]carbazole
CID 170205976
14-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 170123117
2-[9-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 163936410

Frequently Asked Questions

What is the IUPAC name of 9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole?
The IUPAC name of 9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole (CID 146321185) is 9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole.
What is the SMILES notation for 9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole?
The canonical SMILES for 9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole is CC1C=Cc2c(n(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-n4c5c(c6ccccc64)C=CCC5)c3)c3ccccc23)C1.
What is the InChIKey of 9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole?
The InChIKey is OFCHIKSSHRQHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N4/c1-35-24-29-46-45-20-10-13-23-51(45)57(52(46)30-35)42-32-40(31-41(33-42)56-49-21-11-8-18-43(49)44-19-9-12-22-50(44)56)48-34-47(54-53(55-48)39-16-6-3-7-17-39)38-27-25-37(26-28-38)36-14-4-2-5-15-36/h2-11,13-21,23-29,31-35H,12,22,30H2,1H3.
What are the key properties of 9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole?
9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole has a molecular weight of 732.93 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole is sourced from PubChem (CID 146321185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).