3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile

C65H40N6 — CID 90088595

IUPAC3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc43)n2)c1
InChIInChI=1S/C65H40N6/c66-41-42-15-12-20-48(35-42)58-40-57(43-16-2-1-3-17-43)67-65(68-58)71-63-33-31-46(44-18-13-21-49(36-44)69-59-27-8-4-23-51(59)52-24-5-9-28-60(52)69)38-55(63)56-39-47(32-34-64(56)71)45-19-14-22-50(37-45)70-61-29-10-6-25-53(61)54-26-7-11-30-62(54)70/h1-40H
InChIKeyZWMAKWJNFSHVJX-UHFFFAOYSA-N
MW905.08 g/mol
LogP16.31
Rot. Bonds7

About 3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile

3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 90088595) has the molecular formula C65H40N6 and a molecular weight of 905.08 g/mol. Its IUPAC name is 3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile
PubChem CID90088595
Molecular FormulaC65H40N6
Molecular Weight905.08 g/mol
Exact Mass904.33
IUPAC Name3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc43)n2)c1
InChIInChI=1S/C65H40N6/c66-41-42-15-12-20-48(35-42)58-40-57(43-16-2-1-3-17-43)67-65(68-58)71-63-33-31-46(44-18-13-21-49(36-44)69-59-27-8-4-23-51(59)52-24-5-9-28-60(52)69)38-55(63)56-39-47(32-34-64(56)71)45-19-14-22-50(37-45)70-61-29-10-6-25-53(61)54-26-7-11-30-62(54)70/h1-40H
InChIKeyZWMAKWJNFSHVJX-UHFFFAOYSA-N
XLogP16.31
TPSA64.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.08
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile
CID 118259301
3-[2-[3-(3-carbazol-9-ylphenyl)-6-[3-[4-[3-[3-[9-[4-(3-cyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-6-phenylcarbazol-9-yl]phenyl]carbazol-9-yl]phenyl]carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 135264731
4-[2-[3-[9-[4-[3-[3-[3-[9-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenylphenyl]phenyl]carbazol-3-yl]carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 118259418
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
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
4-[2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 118259269
3-[4-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]benzonitrile;3-[4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile;3-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]benzonitrile
CID 159742587
4-[2-[3-[9-[3-[3-[3-[3-[9-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenylphenyl]phenyl]carbazol-3-yl]carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile;4-[2-[3-[9-[4-[3-[4-[3-[9-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenylphenyl]phenyl]carbazol-3-yl]carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile;4-[4-[3-[9-[3-[3-[3-[3-[9-[4-(4-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenylphenyl]phenyl]carbazol-3-yl]carbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159923902
11-phenyl-12-[3-[6-phenyl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]indolo[2,3-a]carbazole
CID 121465287
3-[6-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-2-pyridinyl]benzonitrile
CID 126610495

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile (CID 90088595) is 3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc43)n2)c1.
What is the InChIKey of 3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is ZWMAKWJNFSHVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N6/c66-41-42-15-12-20-48(35-42)58-40-57(43-16-2-1-3-17-43)67-65(68-58)71-63-33-31-46(44-18-13-21-49(36-44)69-59-27-8-4-23-51(59)52-24-5-9-28-60(52)69)38-55(63)56-39-47(32-34-64(56)71)45-19-14-22-50(37-45)70-61-29-10-6-25-53(61)54-26-7-11-30-62(54)70/h1-40H.
What are the key properties of 3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 905.08 g/mol, XLogP of 16.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 90088595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).