9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole

C66H41N5 — CID 58526901

IUPAC9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole
SMILESc1ccc2c(c1)cc(-c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)n1)c1ccccc12
InChIInChI=1S/C66H41N5/c1-2-18-48-43(17-1)39-57(50-20-4-3-19-49(48)50)59-41-58(42-33-35-45(36-34-42)69-60-27-11-5-21-51(60)52-22-6-12-28-61(52)69)67-66(68-59)44-37-46(70-62-29-13-7-23-53(62)54-24-8-14-30-63(54)70)40-47(38-44)71-64-31-15-9-25-55(64)56-26-10-16-32-65(56)71/h1-41H
InChIKeyKKEPNTYRFOVFAX-UHFFFAOYSA-N
MW904.09 g/mol
LogP17.08
Rot. Bonds6

About 9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole

9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole (PubChem CID 58526901) has the molecular formula C66H41N5 and a molecular weight of 904.09 g/mol. Its IUPAC name is 9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole
PubChem CID58526901
Molecular FormulaC66H41N5
Molecular Weight904.09 g/mol
Exact Mass903.34
IUPAC Name9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole
SMILESc1ccc2c(c1)cc(-c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)n1)c1ccccc12
InChIInChI=1S/C66H41N5/c1-2-18-48-43(17-1)39-57(50-20-4-3-19-49(48)50)59-41-58(42-33-35-45(36-34-42)69-60-27-11-5-21-51(60)52-22-6-12-28-61(52)69)67-66(68-59)44-37-46(70-62-29-13-7-23-53(62)54-24-8-14-30-63(54)70)40-47(38-44)71-64-31-15-9-25-55(64)56-26-10-16-32-65(56)71/h1-41H
InChIKeyKKEPNTYRFOVFAX-UHFFFAOYSA-N
XLogP17.08
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.09
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole
CID 139500561
9-[3-carbazol-9-yl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 165000137
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
CID 139500861
9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(3-naphthalen-2-ylcarbazol-9-yl)phenyl]-3-naphthalen-2-ylcarbazole
CID 58527038
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]carbazole
CID 59431404
9-[3-carbazol-9-yl-5-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole;9-[4-[3-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]carbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;9-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 161004929
9-[3-carbazol-9-yl-5-(4-carbazol-9-ylphenyl)phenyl]carbazole;9-(3-carbazol-9-yl-5-phenanthren-9-ylphenyl)carbazole;9-[3-(4-carbazol-9-ylphenyl)-5-(4-phenylphenyl)phenyl]carbazole;9-[4-[3-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]carbazole
CID 159689143
9-[3-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]carbazole
CID 167237232
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
3-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-[3-carbazol-9-yl-5-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole
CID 155380099
9-[3-carbazol-9-yl-5-[4-[6-(4-carbazol-9-ylphenyl)-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole
CID 58526987
9-[3-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenylcarbazole
CID 171763921

Frequently Asked Questions

What is the IUPAC name of 9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole?
The IUPAC name of 9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole (CID 58526901) is 9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole.
What is the SMILES notation for 9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole?
The canonical SMILES for 9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole is c1ccc2c(c1)cc(-c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)n1)c1ccccc12.
What is the InChIKey of 9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole?
The InChIKey is KKEPNTYRFOVFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N5/c1-2-18-48-43(17-1)39-57(50-20-4-3-19-49(48)50)59-41-58(42-33-35-45(36-34-42)69-60-27-11-5-21-51(60)52-22-6-12-28-61(52)69)67-66(68-59)44-37-46(70-62-29-13-7-23-53(62)54-24-8-14-30-63(54)70)40-47(38-44)71-64-31-15-9-25-55(64)56-26-10-16-32-65(56)71/h1-41H.
What are the key properties of 9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole?
9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole has a molecular weight of 904.09 g/mol, XLogP of 17.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]carbazole is sourced from PubChem (CID 58526901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).