4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole

C54H34Cl2N4 — CID 138745978

IUPAC4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole
SMILESClc1ccccc1-c1cccc2c3c([nH]c12)C(c1ccccc1)c1c([nH]c2c(-c4cc(-c5cnc6c(ccc7cccnc76)c5)ccc4Cl)cccc12)C3c1ccccc1
InChIInChI=1S/C54H34Cl2N4/c55-43-22-8-7-17-37(43)38-18-9-20-40-47-45(31-12-3-1-4-13-31)54-48(46(53(47)59-51(38)40)32-14-5-2-6-15-32)41-21-10-19-39(52(41)60-54)42-29-34(25-26-44(42)56)36-28-35-24-23-33-16-11-27-57-49(33)50(35)58-30-36/h1-30,45-46,59-60H
InChIKeyKQALHHSZEXOTQK-UHFFFAOYSA-N
MW809.80 g/mol
LogP14.73
Rot. Bonds5

About 4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole

4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole (PubChem CID 138745978) has the molecular formula C54H34Cl2N4 and a molecular weight of 809.80 g/mol. Its IUPAC name is 4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole.

Molecular Properties

Compound Name4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole
PubChem CID138745978
Molecular FormulaC54H34Cl2N4
Molecular Weight809.80 g/mol
Exact Mass808.22
IUPAC Name4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole
SMILESClc1ccccc1-c1cccc2c3c([nH]c12)C(c1ccccc1)c1c([nH]c2c(-c4cc(-c5cnc6c(ccc7cccnc76)c5)ccc4Cl)cccc12)C3c1ccccc1
InChIInChI=1S/C54H34Cl2N4/c55-43-22-8-7-17-37(43)38-18-9-20-40-47-45(31-12-3-1-4-13-31)54-48(46(53(47)59-51(38)40)32-14-5-2-6-15-32)41-21-10-19-39(52(41)60-54)42-29-34(25-26-44(42)56)36-28-35-24-23-33-16-11-27-57-49(33)50(35)58-30-36/h1-30,45-46,59-60H
InChIKeyKQALHHSZEXOTQK-UHFFFAOYSA-N
XLogP14.73
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.80
LogP ≤ 514.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole?
The IUPAC name of 4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole (CID 138745978) is 4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole.
What is the SMILES notation for 4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole?
The canonical SMILES for 4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole is Clc1ccccc1-c1cccc2c3c([nH]c12)C(c1ccccc1)c1c([nH]c2c(-c4cc(-c5cnc6c(ccc7cccnc76)c5)ccc4Cl)cccc12)C3c1ccccc1.
What is the InChIKey of 4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole?
The InChIKey is KQALHHSZEXOTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34Cl2N4/c55-43-22-8-7-17-37(43)38-18-9-20-40-47-45(31-12-3-1-4-13-31)54-48(46(53(47)59-51(38)40)32-14-5-2-6-15-32)41-21-10-19-39(52(41)60-54)42-29-34(25-26-44(42)56)36-28-35-24-23-33-16-11-27-57-49(33)50(35)58-30-36/h1-30,45-46,59-60H.
What are the key properties of 4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole?
4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole has a molecular weight of 809.80 g/mol, XLogP of 14.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(1,10-phenanthrolin-3-yl)phenyl]-10-(2-chlorophenyl)-6,12-diphenyl-5,6,11,12-tetrahydroindolo[3,2-b]carbazole is sourced from PubChem (CID 138745978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).