5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole

C47H33N3 — CID 137433547

IUPAC5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4cc5ccccc5cc43)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c21
InChIInChI=1S/C47H33N3/c1-47(2)40-23-13-11-22-38(40)45-43(47)44(36-26-34(30-15-5-3-6-16-30)25-35(27-36)31-17-7-4-8-18-31)48-46(49-45)50-41-24-14-12-21-37(41)39-28-32-19-9-10-20-33(32)29-42(39)50/h3-29H,1-2H3
InChIKeyAEQJEQLFCVBULC-UHFFFAOYSA-N
MW639.80 g/mol
LogP12.03
Rot. Bonds4

About 5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole

5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole (PubChem CID 137433547) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
PubChem CID137433547
Molecular FormulaC47H33N3
Molecular Weight639.80 g/mol
Exact Mass639.27
IUPAC Name5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4cc5ccccc5cc43)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c21
InChIInChI=1S/C47H33N3/c1-47(2)40-23-13-11-22-38(40)45-43(47)44(36-26-34(30-15-5-3-6-16-30)25-35(27-36)31-17-7-4-8-18-31)48-46(49-45)50-41-24-14-12-21-37(41)39-28-32-19-9-10-20-33(32)29-42(39)50/h3-29H,1-2H3
InChIKeyAEQJEQLFCVBULC-UHFFFAOYSA-N
XLogP12.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[5,5-dimethyl-4-(9-phenylcarbazol-2-yl)indeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 137433938
11-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 130333933
5-[4-(9,9-dimethylfluoren-1-yl)-6-phenylquinazolin-2-yl]benzo[b]carbazole
CID 139362284
5-[4-(9,9-dimethylfluoren-4-yl)-7-phenylquinazolin-2-yl]benzo[b]carbazole
CID 139361929
5,5-dimethyl-4-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(3-phenylphenyl)indeno[1,2-d]pyrimidine
CID 118100275
5-[4-(11,11-dimethylbenzo[b]fluoren-6-yl)quinazolin-2-yl]benzo[b]carbazole
CID 139361885
5-[5,5-dimethyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146181776
4-[4-(3-carbazol-9-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
CID 118476770
12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 153453070
5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;methane
CID 160846132
16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915
2-(3-carbazol-9-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
CID 118100168

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole?
The IUPAC name of 5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole (CID 137433547) is 5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole?
The canonical SMILES for 5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole is CC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4cc5ccccc5cc43)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c21.
What is the InChIKey of 5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole?
The InChIKey is AEQJEQLFCVBULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3/c1-47(2)40-23-13-11-22-38(40)45-43(47)44(36-26-34(30-15-5-3-6-16-30)25-35(27-36)31-17-7-4-8-18-31)48-46(49-45)50-41-24-14-12-21-37(41)39-28-32-19-9-10-20-33(32)29-42(39)50/h3-29H,1-2H3.
What are the key properties of 5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole?
5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole has a molecular weight of 639.80 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole is sourced from PubChem (CID 137433547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).