9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane

C42H50N2O — CID 139157818

About 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane

9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane (PubChem CID 139157818) has the molecular formula C42H50N2O and a molecular weight of 598.88 g/mol. Its IUPAC name is 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane.

Molecular Properties

• Compound Name: 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane
• PubChem CID: 139157818
• Molecular Formula: C42H50N2O
• Molecular Weight: 598.88 g/mol
• Exact Mass: 598.39
• IUPAC Name: 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane
• SMILES: C1CCOC1.CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/c2ccccc2-c2ccccc2/1
• InChI: InChI=1S/C38H42N2.C4H8O/c1-23(2)27-19-13-20-28(24(3)4)35(27)39-37-33-17-11-9-15-31(33)32-16-10-12-18-34(32)38(37)40-36-29(25(5)6)21-14-22-30(36)26(7)8;1-2-4-5-3-1/h9-26H,1-8H3;1-4H2/b39-37+,40-38+
• InChIKey: WYANTGHHGZXJDL-IJKDMPGWSA-N
• XLogP: 11.90
• TPSA: 33.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.88
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane?

The IUPAC name of 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane (CID 139157818) is 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane.

What is the SMILES notation for 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane?

The canonical SMILES for 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane is C1CCOC1.CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/c2ccccc2-c2ccccc2/1.

What is the InChIKey of 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane?

The InChIKey is WYANTGHHGZXJDL-IJKDMPGWSA-N. The full InChI is InChI=1S/C38H42N2.C4H8O/c1-23(2)27-19-13-20-28(24(3)4)35(27)39-37-33-17-11-9-15-31(33)32-16-10-12-18-34(32)38(37)40-36-29(25(5)6)21-14-22-30(36)26(7)8;1-2-4-5-3-1/h9-26H,1-8H3;1-4H2/b39-37+,40-38+;.

What are the key properties of 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane?

9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane has a molecular weight of 598.88 g/mol, XLogP of 11.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane is sourced from PubChem (CID 139157818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).