9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole

C82H52N6 — CID 158582590

IUPAC9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole
SMILESc1ccc(-c2cc(-c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C82H52N6/c1-3-21-55(22-4-1)71-52-72(84-82(83-71)56-23-5-2-6-24-56)57-49-68(53-39-43-58(44-40-53)85-73-32-14-7-25-61(73)62-26-8-15-33-74(62)85)81(69(50-57)54-41-45-59(46-42-54)86-75-34-16-9-27-63(75)64-28-10-17-35-76(64)86)88-79-38-20-13-31-67(79)70-51-60(47-48-80(70)88)87-77-36-18-11-29-65(77)66-30-12-19-37-78(66)87/h1-52H
InChIKeyASBNXZAXGUYVMW-UHFFFAOYSA-N
MW1121.36 g/mol
LogP21.20
Rot. Bonds9

About 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole

9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole (PubChem CID 158582590) has the molecular formula C82H52N6 and a molecular weight of 1121.36 g/mol. Its IUPAC name is 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole.

Molecular Properties

Compound Name9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole
PubChem CID158582590
Molecular FormulaC82H52N6
Molecular Weight1121.36 g/mol
Exact Mass1120.43
IUPAC Name9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole
SMILESc1ccc(-c2cc(-c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C82H52N6/c1-3-21-55(22-4-1)71-52-72(84-82(83-71)56-23-5-2-6-24-56)57-49-68(53-39-43-58(44-40-53)85-73-32-14-7-25-61(73)62-26-8-15-33-74(62)85)81(69(50-57)54-41-45-59(46-42-54)86-75-34-16-9-27-63(75)64-28-10-17-35-76(64)86)88-79-38-20-13-31-67(79)70-51-60(47-48-80(70)88)87-77-36-18-11-29-65(77)66-30-12-19-37-78(66)87/h1-52H
InChIKeyASBNXZAXGUYVMW-UHFFFAOYSA-N
XLogP21.20
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.36
LogP ≤ 521.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-di(carbazol-9-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole
CID 146280663
6-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 146280528
3-carbazol-9-yl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-phenylcarbazole
CID 146280522
2-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-phenylcarbazole
CID 146280524
2,7-di(carbazol-9-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole
CID 146280653
6-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280918
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 159640112
9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 159949401
3-carbazol-9-yl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-(2,4,6-trimethylphenyl)carbazole
CID 146280880
9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole
CID 158384028
9-[2,6-diphenyl-4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-phenylcarbazole
CID 146280804

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole?
The IUPAC name of 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole (CID 158582590) is 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole.
What is the SMILES notation for 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole?
The canonical SMILES for 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole is c1ccc(-c2cc(-c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole?
The InChIKey is ASBNXZAXGUYVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H52N6/c1-3-21-55(22-4-1)71-52-72(84-82(83-71)56-23-5-2-6-24-56)57-49-68(53-39-43-58(44-40-53)85-73-32-14-7-25-61(73)62-26-8-15-33-74(62)85)81(69(50-57)54-41-45-59(46-42-54)86-75-34-16-9-27-63(75)64-28-10-17-35-76(64)86)88-79-38-20-13-31-67(79)70-51-60(47-48-80(70)88)87-77-36-18-11-29-65(77)66-30-12-19-37-78(66)87/h1-52H.
What are the key properties of 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole?
9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole has a molecular weight of 1121.36 g/mol, XLogP of 21.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole is sourced from PubChem (CID 158582590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).