N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine

C50H34N2O — CID 153468543

About N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine

N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine (PubChem CID 153468543) has the molecular formula C50H34N2O and a molecular weight of 678.84 g/mol. Its IUPAC name is N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine.

Molecular Properties

• Compound Name: N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine
• PubChem CID: 153468543
• Molecular Formula: C50H34N2O
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.27
• IUPAC Name: N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc3)cc2)cc1
• InChI: InChI=1S/C50H34N2O/c1-4-16-39(17-5-1)51(40-18-6-2-7-19-40)42-29-24-35(25-30-42)36-26-31-43(32-27-36)52(41-20-8-3-9-21-41)46-34-38-15-11-13-23-45(38)49-48-44-22-12-10-14-37(44)28-33-47(48)53-50(46)49/h1-34H
• InChIKey: QLFMVSHDIWUREH-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine?

The IUPAC name of N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine (CID 153468543) is N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine.

What is the SMILES notation for N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine?

The canonical SMILES for N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc3)cc2)cc1.

What is the InChIKey of N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine?

The InChIKey is QLFMVSHDIWUREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O/c1-4-16-39(17-5-1)51(40-18-6-2-7-19-40)42-29-24-35(25-30-42)36-26-31-43(32-27-36)52(41-20-8-3-9-21-41)46-34-38-15-11-13-23-45(38)49-48-44-22-12-10-14-37(44)28-33-47(48)53-50(46)49/h1-34H.

What are the key properties of N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine?

N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine has a molecular weight of 678.84 g/mol, XLogP of 14.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine is sourced from PubChem (CID 153468543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).