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

C62H40N6 — CID 137421093

IUPAC9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1
InChIInChI=1S/C62H40N6/c1-5-19-41(20-6-1)52-39-53(42-21-7-2-8-22-42)64-61(63-52)45-33-35-60(51(37-45)62-65-54(43-23-9-3-10-24-43)40-55(66-62)44-25-11-4-12-26-44)68-58-32-18-15-29-49(58)50-38-46(34-36-59(50)68)67-56-30-16-13-27-47(56)48-28-14-17-31-57(48)67/h1-40H
InChIKeyBXDLQHYRXDXWQE-UHFFFAOYSA-N
MW869.04 g/mol
LogP15.46
Rot. Bonds8

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

9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole (PubChem CID 137421093) has the molecular formula C62H40N6 and a molecular weight of 869.04 g/mol. Its IUPAC name is 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole.

Molecular Properties

Compound Name9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole
PubChem CID137421093
Molecular FormulaC62H40N6
Molecular Weight869.04 g/mol
Exact Mass868.33
IUPAC Name9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1
InChIInChI=1S/C62H40N6/c1-5-19-41(20-6-1)52-39-53(42-21-7-2-8-22-42)64-61(63-52)45-33-35-60(51(37-45)62-65-54(43-23-9-3-10-24-43)40-55(66-62)44-25-11-4-12-26-44)68-58-32-18-15-29-49(58)50-38-46(34-36-59(50)68)67-56-30-16-13-27-47(56)48-28-14-17-31-57(48)67/h1-40H
InChIKeyBXDLQHYRXDXWQE-UHFFFAOYSA-N
XLogP15.46
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 137421301
3,6-di(carbazol-9-yl)-9-[3-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazole
CID 162573721
3-carbazol-9-yl-9-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;9-[2-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole;9-[2-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 159261000
9-[2-(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155463257
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 137414540
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137420974
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-2,7-di(carbazol-9-yl)carbazole
CID 137421412
3,6-di(carbazol-9-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazole
CID 138578581
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137421138
2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734578
11-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 168800430

Frequently Asked Questions

What is the IUPAC name of 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole?
The IUPAC name of 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole (CID 137421093) is 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole.
What is the SMILES notation for 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole?
The canonical SMILES for 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1.
What is the InChIKey of 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole?
The InChIKey is BXDLQHYRXDXWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N6/c1-5-19-41(20-6-1)52-39-53(42-21-7-2-8-22-42)64-61(63-52)45-33-35-60(51(37-45)62-65-54(43-23-9-3-10-24-43)40-55(66-62)44-25-11-4-12-26-44)68-58-32-18-15-29-49(58)50-38-46(34-36-59(50)68)67-56-30-16-13-27-47(56)48-28-14-17-31-57(48)67/h1-40H.
What are the key properties of 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole?
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole has a molecular weight of 869.04 g/mol, XLogP of 15.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole is sourced from PubChem (CID 137421093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).