7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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

C62H50N2O — CID 168753231

About 7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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 168753231) has the molecular formula C62H50N2O and a molecular weight of 839.10 g/mol. Its IUPAC name is 7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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: 168753231
• Molecular Formula: C62H50N2O
• Molecular Weight: 839.10 g/mol
• Exact Mass: 838.39
• IUPAC Name: 7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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: CC(C)c1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C(C)C)cc5)c5ccccc5-c5ccccc5)ccc3cc24)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C62H50N2O/c1-41(2)43-23-29-51(30-24-43)63(59-21-13-11-19-55(59)45-15-7-5-8-16-45)53-33-27-47-37-57-58-38-48-28-34-54(36-50(48)40-62(58)65-61(57)39-49(47)35-53)64(52-31-25-44(26-32-52)42(3)4)60-22-14-12-20-56(60)46-17-9-6-10-18-46/h5-42H,1-4H3
• InChIKey: VBVHJCPMAWQUCS-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.10
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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 168753231) is 7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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 CC(C)c1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C(C)C)cc5)c5ccccc5-c5ccccc5)ccc3cc24)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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 VBVHJCPMAWQUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N2O/c1-41(2)43-23-29-51(30-24-43)63(59-21-13-11-19-55(59)45-15-7-5-8-16-45)53-33-27-47-37-57-58-38-48-28-34-54(36-50(48)40-62(58)65-61(57)39-49(47)35-53)64(52-31-25-44(26-32-52)42(3)4)60-22-14-12-20-56(60)46-17-9-6-10-18-46/h5-42H,1-4H3.

What are the key properties of 7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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 839.10 g/mol, XLogP of 18.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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 168753231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).