7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

C68H48N2O — CID 164779502

About 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (PubChem CID 164779502) has the molecular formula C68H48N2O and a molecular weight of 909.15 g/mol. Its IUPAC name is 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

Molecular Properties

• Compound Name: 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
• PubChem CID: 164779502
• Molecular Formula: C68H48N2O
• Molecular Weight: 909.15 g/mol
• Exact Mass: 908.38
• IUPAC Name: 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
• SMILES: C1=CCC(c2ccc(N(c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6-c6ccccc6)ccc4cc35)c3ccccc3-c3ccccc3)cc2)C=C1
• InChI: InChI=1S/C68H48N2O/c1-5-17-47(18-6-1)49-29-35-57(36-30-49)69(65-27-15-13-25-61(65)51-21-9-3-10-22-51)59-39-33-53-43-63-64-44-54-34-40-60(42-56(54)46-68(64)71-67(63)45-55(53)41-59)70(58-37-31-50(32-38-58)48-19-7-2-8-20-48)66-28-16-14-26-62(66)52-23-11-4-12-24-52/h1-19,21-46,48H,20H2
• InChIKey: AMPKQLKGBKTSEV-UHFFFAOYSA-N
• XLogP: 19.43
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.15
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The IUPAC name of 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (CID 164779502) is 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

What is the SMILES notation for 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The canonical SMILES for 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is C1=CCC(c2ccc(N(c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6-c6ccccc6)ccc4cc35)c3ccccc3-c3ccccc3)cc2)C=C1.

What is the InChIKey of 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The InChIKey is AMPKQLKGBKTSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N2O/c1-5-17-47(18-6-1)49-29-35-57(36-30-49)69(65-27-15-13-25-61(65)51-21-9-3-10-22-51)59-39-33-53-43-63-64-44-54-34-40-60(42-56(54)46-68(64)71-67(63)45-55(53)41-59)70(58-37-31-50(32-38-58)48-19-7-2-8-20-48)66-28-16-14-26-62(66)52-23-11-4-12-24-52/h1-19,21-46,48H,20H2.

What are the key properties of 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine has a molecular weight of 909.15 g/mol, XLogP of 19.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-7-N,17-N-bis(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is sourced from PubChem (CID 164779502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).