4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine

C52H35NO — CID 176598086

About 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine

4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine (PubChem CID 176598086) has the molecular formula C52H35NO and a molecular weight of 689.86 g/mol. Its IUPAC name is 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine.

Molecular Properties

• Compound Name: 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine
• PubChem CID: 176598086
• Molecular Formula: C52H35NO
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.27
• IUPAC Name: 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)Oc3cc5ccccc5cc3-c3cc(-c5ccccc5)ccc3-4)cc2)cc1
• InChI: InChI=1S/C52H35NO/c1-4-12-36(13-5-1)39-20-25-44(26-21-39)53(45-27-22-40(23-28-45)37-14-6-2-7-15-37)46-29-31-48-47-30-24-43(38-16-8-3-9-17-38)32-49(47)50-33-41-18-10-11-19-42(41)34-51(50)54-52(48)35-46/h1-35H
• InChIKey: AGUBIQGJUYTDEM-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine?

The IUPAC name of 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine (CID 176598086) is 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine.

What is the SMILES notation for 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine?

The canonical SMILES for 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)Oc3cc5ccccc5cc3-c3cc(-c5ccccc5)ccc3-4)cc2)cc1.

What is the InChIKey of 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine?

The InChIKey is AGUBIQGJUYTDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NO/c1-4-12-36(13-5-1)39-20-25-44(26-21-39)53(45-27-22-40(23-28-45)37-14-6-2-7-15-37)46-29-31-48-47-30-24-43(38-16-8-3-9-17-38)32-49(47)50-33-41-18-10-11-19-42(41)34-51(50)54-52(48)35-46/h1-35H.

What are the key properties of 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine?

4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine has a molecular weight of 689.86 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N,N-bis(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2(7),3,5,8(13),9,11,15,17,19,21-undecaen-11-amine is sourced from PubChem (CID 176598086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).