9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole

C64H45N3 — CID 67950891

IUPAC9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
SMILESC1=CC(c2nc(-c3ccccc3)cc(-c3ccc(-c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)cc3)n2)=CCC1
InChIInChI=1S/C64H45N3/c1-5-17-44(18-6-1)51-37-52(45-19-7-2-8-20-45)40-55(39-51)56-41-53(38-54(42-56)47-33-35-57(36-34-47)67-62-27-15-13-25-58(62)59-26-14-16-28-63(59)67)46-29-31-49(32-30-46)61-43-60(48-21-9-3-10-22-48)65-64(66-61)50-23-11-4-12-24-50/h1-3,5-11,13-43H,4,12H2
InChIKeyRBZLTJJOLNHVCF-UHFFFAOYSA-N
MW856.09 g/mol
LogP16.98
Rot. Bonds9

About 9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole

9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole (PubChem CID 67950891) has the molecular formula C64H45N3 and a molecular weight of 856.09 g/mol. Its IUPAC name is 9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
PubChem CID67950891
Molecular FormulaC64H45N3
Molecular Weight856.09 g/mol
Exact Mass855.36
IUPAC Name9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
SMILESC1=CC(c2nc(-c3ccccc3)cc(-c3ccc(-c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)cc3)n2)=CCC1
InChIInChI=1S/C64H45N3/c1-5-17-44(18-6-1)51-37-52(45-19-7-2-8-20-45)40-55(39-51)56-41-53(38-54(42-56)47-33-35-57(36-34-47)67-62-27-15-13-25-58(62)59-26-14-16-28-63(59)67)46-29-31-49(32-30-46)61-43-60(48-21-9-3-10-22-48)65-64(66-61)50-23-11-4-12-24-50/h1-3,5-11,13-43H,4,12H2
InChIKeyRBZLTJJOLNHVCF-UHFFFAOYSA-N
XLogP16.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.09
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381386
9-[3-carbazol-9-yl-5-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-2-pyridinyl]phenyl]carbazole
CID 170151461
2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 153146709
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]carbazole
CID 59431404
9-[4-carbazol-9-yl-2-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]carbazole
CID 155071269
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
9-[4-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-5-phenylphenyl]phenyl]carbazole
CID 58943692
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 89307189
9-[4-[4-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]phenyl]carbazole;9-[4-[4-[6-[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158785186
9-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 130359579

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole?
The IUPAC name of 9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole (CID 67950891) is 9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole is C1=CC(c2nc(-c3ccccc3)cc(-c3ccc(-c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)cc3)n2)=CCC1.
What is the InChIKey of 9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole?
The InChIKey is RBZLTJJOLNHVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N3/c1-5-17-44(18-6-1)51-37-52(45-19-7-2-8-20-45)40-55(39-51)56-41-53(38-54(42-56)47-33-35-57(36-34-47)67-62-27-15-13-25-58(62)59-26-14-16-28-63(59)67)46-29-31-49(32-30-46)61-43-60(48-21-9-3-10-22-48)65-64(66-61)50-23-11-4-12-24-50/h1-3,5-11,13-43H,4,12H2.
What are the key properties of 9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole?
9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole has a molecular weight of 856.09 g/mol, XLogP of 16.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 67950891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).