4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(2-phenylphenyl)-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

C58H42N2O — CID 90263109

About 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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 90263109) has the molecular formula C58H42N2O and a molecular weight of 782.99 g/mol. Its IUPAC name is 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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: 90263109
• Molecular Formula: C58H42N2O
• Molecular Weight: 782.99 g/mol
• Exact Mass: 782.33
• IUPAC Name: 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(2-phenylphenyl)-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-c2ccccc2)c2cc3c4cc(N(c5cccc(C)c5)c5ccccc5-c5ccccc5)c5ccccc5c4oc3c3ccccc23)c1
• InChI: InChI=1S/C58H42N2O/c1-39-19-17-25-43(35-39)59(53-33-15-13-27-45(53)41-21-5-3-6-22-41)55-37-51-52-38-56(48-30-10-12-32-50(48)58(52)61-57(51)49-31-11-9-29-47(49)55)60(44-26-18-20-40(2)36-44)54-34-16-14-28-46(54)42-23-7-4-8-24-42/h3-38H,1-2H3
• InChIKey: GKMZBPKFVJZUJB-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.99
LogP ≤ 5	16.78
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-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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 90263109) is 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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-c2ccccc2)c2cc3c4cc(N(c5cccc(C)c5)c5ccccc5-c5ccccc5)c5ccccc5c4oc3c3ccccc23)c1.

What is the InChIKey of 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(2-phenylphenyl)-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 GKMZBPKFVJZUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2O/c1-39-19-17-25-43(35-39)59(53-33-15-13-27-45(53)41-21-5-3-6-22-41)55-37-51-52-38-56(48-30-10-12-32-50(48)58(52)61-57(51)49-31-11-9-29-47(49)55)60(44-26-18-20-40(2)36-44)54-34-16-14-28-46(54)42-23-7-4-8-24-42/h3-38H,1-2H3.

What are the key properties of 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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 782.99 g/mol, XLogP of 16.78, 8 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-bis(2-phenylphenyl)-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 90263109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).