3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine

C46H36N2O — CID 170656518

About 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine

3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine (PubChem CID 170656518) has the molecular formula C46H36N2O and a molecular weight of 632.81 g/mol. Its IUPAC name is 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine.

Molecular Properties

• Compound Name: 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine
• PubChem CID: 170656518
• Molecular Formula: C46H36N2O
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.28
• IUPAC Name: 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine
• SMILES: Cc1cccc2c1N1c3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c3C(C)(C)c3cccc(c31)O2
• InChI: InChI=1S/C46H36N2O/c1-31-13-10-21-41-44(31)48-40-20-12-19-39(43(40)46(2,3)38-18-11-22-42(49-41)45(38)48)47(36-27-23-34(24-28-36)32-14-6-4-7-15-32)37-29-25-35(26-30-37)33-16-8-5-9-17-33/h4-30H,1-3H3
• InChIKey: CTZZOJXYMVHJKM-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine?

The IUPAC name of 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine (CID 170656518) is 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine.

What is the SMILES notation for 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine?

The canonical SMILES for 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine is Cc1cccc2c1N1c3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c3C(C)(C)c3cccc(c31)O2.

What is the InChIKey of 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine?

The InChIKey is CTZZOJXYMVHJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O/c1-31-13-10-21-41-44(31)48-40-20-12-19-39(43(40)46(2,3)38-18-11-22-42(49-41)45(38)48)47(36-27-23-34(24-28-36)32-14-6-4-7-15-32)37-29-25-35(26-30-37)33-16-8-5-9-17-33/h4-30H,1-3H3.

What are the key properties of 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine?

3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine has a molecular weight of 632.81 g/mol, XLogP of 13.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine is sourced from PubChem (CID 170656518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).