6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine

C45H38N2 — CID 166956863

IUPAC6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine
SMILESC=C(c1ccccc1)c1c(-c2ccc(-c3nccc4ccccc34)cc2C)c(C)c2c(C(/C=C\C)=C/C)nc3ccccc3c2c1C
InChIInChI=1S/C45H38N2/c1-7-16-32(8-2)45-43-31(6)41(36-24-23-35(27-28(36)3)44-37-20-13-12-19-34(37)25-26-46-44)40(29(4)33-17-10-9-11-18-33)30(5)42(43)38-21-14-15-22-39(38)47-45/h7-27H,4H2,1-3,5-6H3/b16-7-,32-8+
InChIKeyWRKRCRLCBFYXJV-BWYUXCJQSA-N
MW606.81 g/mol
LogP12.24
Rot. Bonds6

About 6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine

6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine (PubChem CID 166956863) has the molecular formula C45H38N2 and a molecular weight of 606.81 g/mol. Its IUPAC name is 6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine.

Molecular Properties

Compound Name6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine
PubChem CID166956863
Molecular FormulaC45H38N2
Molecular Weight606.81 g/mol
Exact Mass606.30
IUPAC Name6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine
SMILESC=C(c1ccccc1)c1c(-c2ccc(-c3nccc4ccccc34)cc2C)c(C)c2c(C(/C=C\C)=C/C)nc3ccccc3c2c1C
InChIInChI=1S/C45H38N2/c1-7-16-32(8-2)45-43-31(6)41(36-24-23-35(27-28(36)3)44-37-20-13-12-19-34(37)25-26-46-44)40(29(4)33-17-10-9-11-18-33)30(5)42(43)38-21-14-15-22-39(38)47-45/h7-27H,4H2,1-3,5-6H3/b16-7-,32-8+
InChIKeyWRKRCRLCBFYXJV-BWYUXCJQSA-N
XLogP12.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine?
The IUPAC name of 6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine (CID 166956863) is 6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine.
What is the SMILES notation for 6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine?
The canonical SMILES for 6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine is C=C(c1ccccc1)c1c(-c2ccc(-c3nccc4ccccc34)cc2C)c(C)c2c(C(/C=C\C)=C/C)nc3ccccc3c2c1C.
What is the InChIKey of 6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine?
The InChIKey is WRKRCRLCBFYXJV-BWYUXCJQSA-N. The full InChI is InChI=1S/C45H38N2/c1-7-16-32(8-2)45-43-31(6)41(36-24-23-35(27-28(36)3)44-37-20-13-12-19-34(37)25-26-46-44)40(29(4)33-17-10-9-11-18-33)30(5)42(43)38-21-14-15-22-39(38)47-45/h7-27H,4H2,1-3,5-6H3/b16-7-,32-8+.
What are the key properties of 6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine?
6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine has a molecular weight of 606.81 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine is sourced from PubChem (CID 166956863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).