4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline

C40H41N3O2 — CID 141326764

IUPAC4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline
SMILESCc1ccnc2c1ccc1c(C)c(-c3ccc(N(c4ccc(OC(C)(C)C)cc4)c4ccc(OC(C)(C)C)cc4)cc3)cnc12
InChIInChI=1S/C40H41N3O2/c1-26-23-24-41-37-34(26)21-22-35-27(2)36(25-42-38(35)37)28-9-11-29(12-10-28)43(30-13-17-32(18-14-30)44-39(3,4)5)31-15-19-33(20-16-31)45-40(6,7)8/h9-25H,1-8H3
InChIKeyGZGFRTGWBIWDCR-UHFFFAOYSA-N
MW595.79 g/mol
LogP10.89
Rot. Bonds6

About 4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline

4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline (PubChem CID 141326764) has the molecular formula C40H41N3O2 and a molecular weight of 595.79 g/mol. Its IUPAC name is 4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline.

Molecular Properties

Compound Name4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline
PubChem CID141326764
Molecular FormulaC40H41N3O2
Molecular Weight595.79 g/mol
Exact Mass595.32
IUPAC Name4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline
SMILESCc1ccnc2c1ccc1c(C)c(-c3ccc(N(c4ccc(OC(C)(C)C)cc4)c4ccc(OC(C)(C)C)cc4)cc3)cnc12
InChIInChI=1S/C40H41N3O2/c1-26-23-24-41-37-34(26)21-22-35-27(2)36(25-42-38(35)37)28-9-11-29(12-10-28)43(30-13-17-32(18-14-30)44-39(3,4)5)31-15-19-33(20-16-31)45-40(6,7)8/h9-25H,1-8H3
InChIKeyGZGFRTGWBIWDCR-UHFFFAOYSA-N
XLogP10.89
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 510.89
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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Frequently Asked Questions

What is the IUPAC name of 4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline?
The IUPAC name of 4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline (CID 141326764) is 4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline.
What is the SMILES notation for 4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline?
The canonical SMILES for 4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline is Cc1ccnc2c1ccc1c(C)c(-c3ccc(N(c4ccc(OC(C)(C)C)cc4)c4ccc(OC(C)(C)C)cc4)cc3)cnc12.
What is the InChIKey of 4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline?
The InChIKey is GZGFRTGWBIWDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O2/c1-26-23-24-41-37-34(26)21-22-35-27(2)36(25-42-38(35)37)28-9-11-29(12-10-28)43(30-13-17-32(18-14-30)44-39(3,4)5)31-15-19-33(20-16-31)45-40(6,7)8/h9-25H,1-8H3.
What are the key properties of 4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline?
4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline has a molecular weight of 595.79 g/mol, XLogP of 10.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline is sourced from PubChem (CID 141326764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).