3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole

C64H42N4 — CID 90182891

IUPAC3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5cc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)ccc54)n3)c2)cc1
InChIInChI=1S/C64H42N4/c1-4-16-43(17-5-1)47-20-14-22-51(38-47)58-42-59(52-23-15-21-48(39-52)44-18-6-2-7-19-44)66-64(65-58)68-61-29-13-11-27-55(61)57-41-50(35-37-63(57)68)46-32-30-45(31-33-46)49-34-36-62-56(40-49)54-26-10-12-28-60(54)67(62)53-24-8-3-9-25-53/h1-42H
InChIKeyZBCMLZWVBWDZOC-UHFFFAOYSA-N
MW867.07 g/mol
LogP16.67
Rot. Bonds8

About 3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole

3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole (PubChem CID 90182891) has the molecular formula C64H42N4 and a molecular weight of 867.07 g/mol. Its IUPAC name is 3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
PubChem CID90182891
Molecular FormulaC64H42N4
Molecular Weight867.07 g/mol
Exact Mass866.34
IUPAC Name3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5cc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)ccc54)n3)c2)cc1
InChIInChI=1S/C64H42N4/c1-4-16-43(17-5-1)47-20-14-22-51(38-47)58-42-59(52-23-15-21-48(39-52)44-18-6-2-7-19-44)66-64(65-58)68-61-29-13-11-27-55(61)57-41-50(35-37-63(57)68)46-32-30-45(31-33-46)49-34-36-62-56(40-49)54-26-10-12-28-60(54)67(62)53-24-8-3-9-25-53/h1-42H
InChIKeyZBCMLZWVBWDZOC-UHFFFAOYSA-N
XLogP16.67
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.07
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(9-phenylcarbazol-3-yl)-9-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 134236668
2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 58511315
2-[3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]phenyl]-7,9-diphenylcarbazole
CID 90182884
3-(3-carbazol-9-ylphenyl)-6-(4,6-diphenyl-2-pyridinyl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 144573716
2-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 121444219
9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole;9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 160629026
9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134242078
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209021
3-[9-[4-[3-(3,4-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 134236674
3-phenyl-9-[4-[3-(9-phenylcarbazol-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 137401861
3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-[9-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 158018815
3-[9-[4-[2,5-bis(4-phenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 134237067

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole (CID 90182891) is 3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5cc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)ccc54)n3)c2)cc1.
What is the InChIKey of 3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole?
The InChIKey is ZBCMLZWVBWDZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4/c1-4-16-43(17-5-1)47-20-14-22-51(38-47)58-42-59(52-23-15-21-48(39-52)44-18-6-2-7-19-44)66-64(65-58)68-61-29-13-11-27-55(61)57-41-50(35-37-63(57)68)46-32-30-45(31-33-46)49-34-36-62-56(40-49)54-26-10-12-28-60(54)67(62)53-24-8-3-9-25-53/h1-42H.
What are the key properties of 3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole?
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole has a molecular weight of 867.07 g/mol, XLogP of 16.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 90182891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).