1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole

C60H42N4 — CID 118149494

IUPAC1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
SMILESCc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C)cc1-c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc3c4ccccc4n(-c4ccccc4)c23)c1
InChIInChI=1S/C60H42N4/c1-39-35-52(60-61-54(41-18-6-3-7-19-41)38-55(62-60)42-20-8-4-9-21-42)40(2)34-51(39)44-32-33-58-53(37-44)49-27-13-14-30-56(49)63(58)46-25-16-22-43(36-46)47-28-17-29-50-48-26-12-15-31-57(48)64(59(47)50)45-23-10-5-11-24-45/h3-38H,1-2H3
InChIKeyLDHCLIORARMDMT-UHFFFAOYSA-N
MW819.02 g/mol
LogP15.62
Rot. Bonds7

About 1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole

1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole (PubChem CID 118149494) has the molecular formula C60H42N4 and a molecular weight of 819.02 g/mol. Its IUPAC name is 1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
PubChem CID118149494
Molecular FormulaC60H42N4
Molecular Weight819.02 g/mol
Exact Mass818.34
IUPAC Name1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
SMILESCc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C)cc1-c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc3c4ccccc4n(-c4ccccc4)c23)c1
InChIInChI=1S/C60H42N4/c1-39-35-52(60-61-54(41-18-6-3-7-19-41)38-55(62-60)42-20-8-4-9-21-42)40(2)34-51(39)44-32-33-58-53(37-44)49-27-13-14-30-56(49)63(58)46-25-16-22-43(36-46)47-28-17-29-50-48-26-12-15-31-57(48)64(59(47)50)45-23-10-5-11-24-45/h3-38H,1-2H3
InChIKeyLDHCLIORARMDMT-UHFFFAOYSA-N
XLogP15.62
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149319
1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149305
1-[4-[3-[2-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149315
1-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 154590389
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-1-yl)pyrido[2,3-b]indole
CID 118587653
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(9-phenylcarbazol-1-yl)pyrido[2,3-b]indole
CID 129221443
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
CID 118149455
3-carbazol-9-yl-9-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 126730487
3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3,9-diphenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;1-phenyl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 160580937
3-(4,6-diphenylpyrimidin-2-yl)-9-phenyl-2-(9-phenylcarbazol-3-yl)carbazole
CID 90348761
3-[9-(3,5-diphenylphenyl)carbazol-1-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-1-yl)-9-(3-phenylphenyl)carbazole;9-(3-phenylphenyl)-1-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 159712744
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole (CID 118149494) is 1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole is Cc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C)cc1-c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc3c4ccccc4n(-c4ccccc4)c23)c1.
What is the InChIKey of 1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The InChIKey is LDHCLIORARMDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N4/c1-39-35-52(60-61-54(41-18-6-3-7-19-41)38-55(62-60)42-20-8-4-9-21-42)40(2)34-51(39)44-32-33-58-53(37-44)49-27-13-14-30-56(49)63(58)46-25-16-22-43(36-46)47-28-17-29-50-48-26-12-15-31-57(48)64(59(47)50)45-23-10-5-11-24-45/h3-38H,1-2H3.
What are the key properties of 1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole has a molecular weight of 819.02 g/mol, XLogP of 15.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)-2,5-dimethylphenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 118149494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).