1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole

C64H42N4 — CID 118020165

IUPAC1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3)c3[nH]c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C64H42N4/c1-7-19-42(20-8-1)47-31-33-60-53(35-47)54-36-48(32-34-61(54)68(60)51-29-17-6-18-30-51)52-37-49(43-21-9-2-10-22-43)38-55-56-39-50(44-23-11-3-12-24-44)40-57(63(56)67-62(52)55)59-41-58(45-25-13-4-14-26-45)65-64(66-59)46-27-15-5-16-28-46/h1-41,67H
InChIKeyRDUUXIATWOXLAI-UHFFFAOYSA-N
MW867.07 g/mol
LogP16.88
Rot. Bonds8

About 1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole

1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole (PubChem CID 118020165) has the molecular formula C64H42N4 and a molecular weight of 867.07 g/mol. Its IUPAC name is 1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole.

Molecular Properties

Compound Name1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole
PubChem CID118020165
Molecular FormulaC64H42N4
Molecular Weight867.07 g/mol
Exact Mass866.34
IUPAC Name1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3)c3[nH]c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C64H42N4/c1-7-19-42(20-8-1)47-31-33-60-53(35-47)54-36-48(32-34-61(54)68(60)51-29-17-6-18-30-51)52-37-49(43-21-9-2-10-22-43)38-55-56-39-50(44-23-11-3-12-24-44)40-57(63(56)67-62(52)55)59-41-58(45-25-13-4-14-26-45)65-64(66-59)46-27-15-5-16-28-46/h1-41,67H
InChIKeyRDUUXIATWOXLAI-UHFFFAOYSA-N
XLogP16.88
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.07
LogP ≤ 516.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 58527032
3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-6,9-diphenylcarbazole
CID 167237211
3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole
CID 177079032
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
9-[3-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
CID 88530509
9-phenyl-3-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 167237307
3-[2,5-diphenyl-3-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 177079001
3-carbazol-9-yl-9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 162231924
3-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,9-diphenylcarbazole
CID 146648749
9-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 58971485
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164

Frequently Asked Questions

What is the IUPAC name of 1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole?
The IUPAC name of 1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole (CID 118020165) is 1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole.
What is the SMILES notation for 1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole?
The canonical SMILES for 1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole is c1ccc(-c2cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3)c3[nH]c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of 1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole?
The InChIKey is RDUUXIATWOXLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4/c1-7-19-42(20-8-1)47-31-33-60-53(35-47)54-36-48(32-34-61(54)68(60)51-29-17-6-18-30-51)52-37-49(43-21-9-2-10-22-43)38-55-56-39-50(44-23-11-3-12-24-44)40-57(63(56)67-62(52)55)59-41-58(45-25-13-4-14-26-45)65-64(66-59)46-27-15-5-16-28-46/h1-41,67H.
What are the key properties of 1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole?
1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole has a molecular weight of 867.07 g/mol, XLogP of 16.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,9-diphenylcarbazol-3-yl)-8-(2,6-diphenylpyrimidin-4-yl)-3,6-diphenyl-9H-carbazole is sourced from PubChem (CID 118020165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).