4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

C46H34N2O — CID 90263097

About 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (PubChem CID 90263097) has the molecular formula C46H34N2O and a molecular weight of 630.79 g/mol. Its IUPAC name is 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

Molecular Properties

• Compound Name: 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
• PubChem CID: 90263097
• Molecular Formula: C46H34N2O
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.27
• IUPAC Name: 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
• SMILES: Cc1cccc(N(c2ccccc2)c2cc3c4cc(N(c5ccccc5)c5cccc(C)c5)c5ccccc5c4oc3c3ccccc23)c1
• InChI: InChI=1S/C46H34N2O/c1-31-15-13-21-35(27-31)47(33-17-5-3-6-18-33)43-29-41-42-30-44(48(34-19-7-4-8-20-34)36-22-14-16-32(2)28-36)38-24-10-12-26-40(38)46(42)49-45(41)39-25-11-9-23-37(39)43/h3-30H,1-2H3
• InChIKey: SDIDCPMBCCFSPS-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The IUPAC name of 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (CID 90263097) is 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

What is the SMILES notation for 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The canonical SMILES for 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is Cc1cccc(N(c2ccccc2)c2cc3c4cc(N(c5ccccc5)c5cccc(C)c5)c5ccccc5c4oc3c3ccccc23)c1.

What is the InChIKey of 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The InChIKey is SDIDCPMBCCFSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O/c1-31-15-13-21-35(27-31)47(33-17-5-3-6-18-33)43-29-41-42-30-44(48(34-19-7-4-8-20-34)36-22-14-16-32(2)28-36)38-24-10-12-26-40(38)46(42)49-45(41)39-25-11-9-23-37(39)43/h3-30H,1-2H3.

What are the key properties of 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine has a molecular weight of 630.79 g/mol, XLogP of 13.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is sourced from PubChem (CID 90263097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).