N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline

C42H27NO — CID 169060901

About N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline

N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline (PubChem CID 169060901) has the molecular formula C42H27NO and a molecular weight of 561.68 g/mol. Its IUPAC name is N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

• Compound Name: N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline
• PubChem CID: 169060901
• Molecular Formula: C42H27NO
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.21
• IUPAC Name: N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c6ccccc6c6cccc7oc4c5c76)cc3)cc2)cc1
• InChI: InChI=1S/C42H27NO/c1-3-10-28(11-4-1)29-18-22-32(23-19-29)43(31-12-5-2-6-13-31)33-24-20-30(21-25-33)34-26-27-38-36-15-8-7-14-35(36)37-16-9-17-39-40(37)41(38)42(34)44-39/h1-27H
• InChIKey: BMRUOBCOSYFDPD-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline?

The IUPAC name of N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline (CID 169060901) is N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline.

What is the SMILES notation for N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline?

The canonical SMILES for N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c6ccccc6c6cccc7oc4c5c76)cc3)cc2)cc1.

What is the InChIKey of N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline?

The InChIKey is BMRUOBCOSYFDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO/c1-3-10-28(11-4-1)29-18-22-32(23-19-29)43(31-12-5-2-6-13-31)33-24-20-30(21-25-33)34-26-27-38-36-15-8-7-14-35(36)37-16-9-17-39-40(37)41(38)42(34)44-39/h1-27H.

What are the key properties of N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline?

N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 561.68 g/mol, XLogP of 12.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 169060901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).