2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C43H32N4 — CID 146660872

IUPAC2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESCC1C=C(c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)c5)nc4c3n2)CCC1
InChIInChI=1S/C43H32N4/c1-27-7-5-10-33(25-27)37-22-18-30-15-16-32-20-24-39(47-43(32)42(30)45-37)35-12-6-11-34(26-35)38-23-19-31-14-13-29-17-21-36(28-8-3-2-4-9-28)44-40(29)41(31)46-38/h2-4,6,8-9,11-27H,5,7,10H2,1H3
InChIKeyAMABLYWBRQUIEI-UHFFFAOYSA-N
MW604.76 g/mol
LogP11.08
Rot. Bonds4

About 2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 146660872) has the molecular formula C43H32N4 and a molecular weight of 604.76 g/mol. Its IUPAC name is 2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID146660872
Molecular FormulaC43H32N4
Molecular Weight604.76 g/mol
Exact Mass604.26
IUPAC Name2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESCC1C=C(c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)c5)nc4c3n2)CCC1
InChIInChI=1S/C43H32N4/c1-27-7-5-10-33(25-27)37-22-18-30-15-16-32-20-24-39(47-43(32)42(30)45-37)35-12-6-11-34(26-35)38-23-19-31-14-13-29-17-21-36(28-8-3-2-4-9-28)44-40(29)41(31)46-38/h2-4,6,8-9,11-27H,5,7,10H2,1H3
InChIKeyAMABLYWBRQUIEI-UHFFFAOYSA-N
XLogP11.08
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 511.08
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 146660872) is 2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is CC1C=C(c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)c5)nc4c3n2)CCC1.
What is the InChIKey of 2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is AMABLYWBRQUIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N4/c1-27-7-5-10-33(25-27)37-22-18-30-15-16-32-20-24-39(47-43(32)42(30)45-37)35-12-6-11-34(26-35)38-23-19-31-14-13-29-17-21-36(28-8-3-2-4-9-28)44-40(29)41(31)46-38/h2-4,6,8-9,11-27H,5,7,10H2,1H3.
What are the key properties of 2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 604.76 g/mol, XLogP of 11.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexen-1-yl)-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 146660872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).