11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole

C44H33N3 — CID 163915220

IUPAC11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(Cc5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)c3c21
InChIInChI=1S/C44H33N3/c1-44(2)37-19-11-9-17-33(37)35-25-26-36-34-18-10-12-20-40(34)47(43(36)42(35)44)32-23-21-29(22-24-32)27-41-45-38(30-13-5-3-6-14-30)28-39(46-41)31-15-7-4-8-16-31/h3-26,28H,27H2,1-2H3
InChIKeyQVQKHTVBHDTPOU-UHFFFAOYSA-N
MW603.77 g/mol
LogP10.80
Rot. Bonds5

About 11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole

11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole (PubChem CID 163915220) has the molecular formula C44H33N3 and a molecular weight of 603.77 g/mol. Its IUPAC name is 11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole.

Molecular Properties

Compound Name11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
PubChem CID163915220
Molecular FormulaC44H33N3
Molecular Weight603.77 g/mol
Exact Mass603.27
IUPAC Name11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(Cc5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)c3c21
InChIInChI=1S/C44H33N3/c1-44(2)37-19-11-9-17-33(37)35-25-26-36-34-18-10-12-20-40(34)47(43(36)42(35)44)32-23-21-29(22-24-32)27-41-45-38(30-13-5-3-6-14-30)28-39(46-41)31-15-7-4-8-16-31/h3-26,28H,27H2,1-2H3
InChIKeyQVQKHTVBHDTPOU-UHFFFAOYSA-N
XLogP10.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-[4-(3,5-diphenylphenyl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 158828400
11-[4-[2,6-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 126630778
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
11-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 67472124
11-(9,9-dimethylfluoren-2-yl)-12-(2,6-diphenyl-4-pyridinyl)indolo[2,3-a]carbazole
CID 121385351
12-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-2-pyridinyl)phenyl]indolo[2,3-a]carbazole
CID 121385344
12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-phenyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]indolo[2,3-a]carbazole
CID 160948499
11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 118530590
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398
12,12-dimethyl-8,11-diphenylindeno[2,1-a]carbazole
CID 121287062

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole?
The IUPAC name of 11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole (CID 163915220) is 11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole.
What is the SMILES notation for 11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole?
The canonical SMILES for 11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(Cc5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)c3c21.
What is the InChIKey of 11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole?
The InChIKey is QVQKHTVBHDTPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3/c1-44(2)37-19-11-9-17-33(37)35-25-26-36-34-18-10-12-20-40(34)47(43(36)42(35)44)32-23-21-29(22-24-32)27-41-45-38(30-13-5-3-6-14-30)28-39(46-41)31-15-7-4-8-16-31/h3-26,28H,27H2,1-2H3.
What are the key properties of 11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole?
11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole has a molecular weight of 603.77 g/mol, XLogP of 10.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole is sourced from PubChem (CID 163915220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).