2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline

C41H28N4 — CID 146530896

IUPAC2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline
SMILESC1=C(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)CCC(c2ccc3c(c2)c2cccnc2n3-c2ccccc2)=C1
InChIInChI=1S/C41H28N4/c1-2-7-34(8-3-1)45-38-23-21-33(26-36(38)35-9-5-25-43-41(35)45)29-12-10-27(11-13-29)28-14-16-30(17-15-28)37-22-20-32-19-18-31-6-4-24-42-39(31)40(32)44-37/h1-10,12,14-26H,11,13H2
InChIKeySVYVUZCBIPXQDK-UHFFFAOYSA-N
MW576.70 g/mol
LogP10.20
Rot. Bonds4

About 2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline

2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline (PubChem CID 146530896) has the molecular formula C41H28N4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline
PubChem CID146530896
Molecular FormulaC41H28N4
Molecular Weight576.70 g/mol
Exact Mass576.23
IUPAC Name2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline
SMILESC1=C(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)CCC(c2ccc3c(c2)c2cccnc2n3-c2ccccc2)=C1
InChIInChI=1S/C41H28N4/c1-2-7-34(8-3-1)45-38-23-21-33(26-36(38)35-9-5-25-43-41(35)45)29-12-10-27(11-13-29)28-14-16-30(17-15-28)37-22-20-32-19-18-31-6-4-24-42-39(31)40(32)44-37/h1-10,12,14-26H,11,13H2
InChIKeySVYVUZCBIPXQDK-UHFFFAOYSA-N
XLogP10.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(9-phenylpyrido[2,3-b]indol-6-yl)phenyl]-1,10-phenanthroline
CID 118403847
2-[6-(9-phenylpyrido[2,3-b]indol-6-yl)pyrido[2,3-b]indol-9-yl]-1,10-phenanthroline
CID 118403826
9-phenyl-6-(10-pyridin-2-ylanthracen-9-yl)pyrido[2,3-b]indole;2-[10-(9-phenylpyrido[2,3-b]indol-6-yl)anthracen-9-yl]-1,10-phenanthroline;9-phenyl-6-(10-quinolin-2-ylanthracen-9-yl)pyrido[2,3-b]indole
CID 159575994
2-[4-[4-(9-pyridin-2-ylpyrido[2,3-b]indol-6-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118403848
12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 90324556
6-(5-naphthalen-1-yl-2-pyridinyl)-9-phenylpyrido[2,3-b]indole
CID 118403794
9-phenyl-6-(5-pyridin-2-yl-2-pyridinyl)pyrido[2,3-b]indole
CID 118403810
2-[3-(1-phenylbenzo[f]quinolin-3-yl)phenyl]-1,10-phenanthroline;2-phenyl-9-[3-(1-phenylbenzo[f]quinolin-3-yl)phenyl]-1,10-phenanthroline;1-phenyl-3-[4-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline
CID 161107449
6-[9-(2,6-diphenyl-4-pyridinyl)carbazol-4-yl]-9-phenylpyrido[2,3-b]indole
CID 129221841
2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 145221280
3-(9-phenylcarbazol-3-yl)-9-(4-quinolin-8-ylphenyl)carbazole
CID 118133191
6-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylpyrido[2,3-b]indole
CID 118587515

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline (CID 146530896) is 2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline is C1=C(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)CCC(c2ccc3c(c2)c2cccnc2n3-c2ccccc2)=C1.
What is the InChIKey of 2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline?
The InChIKey is SVYVUZCBIPXQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4/c1-2-7-34(8-3-1)45-38-23-21-33(26-36(38)35-9-5-25-43-41(35)45)29-12-10-27(11-13-29)28-14-16-30(17-15-28)37-22-20-32-19-18-31-6-4-24-42-39(31)40(32)44-37/h1-10,12,14-26H,11,13H2.
What are the key properties of 2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline?
2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline has a molecular weight of 576.70 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(9-phenylpyrido[2,3-b]indol-6-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 146530896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).