7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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

C66H58N2O — CID 168753364

About 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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 168753364) has the molecular formula C66H58N2O and a molecular weight of 895.20 g/mol. Its IUPAC name is 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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: 168753364
• Molecular Formula: C66H58N2O
• Molecular Weight: 895.20 g/mol
• Exact Mass: 894.45
• IUPAC Name: 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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(-c2ccccc2N(c2ccc(C(C)C)cc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccccc5)c5ccccc5-c5ccc(C(C)(C)C)cc5)ccc3cc24)cc1
• InChI: InChI=1S/C66H58N2O/c1-43(2)45-21-23-47(24-22-45)58-17-11-14-20-63(58)68(55-33-27-46(28-34-55)44(3)4)57-36-30-50-40-61-60-39-49-29-35-56(37-51(49)41-64(60)69-65(61)42-52(50)38-57)67(54-15-9-8-10-16-54)62-19-13-12-18-59(62)48-25-31-53(32-26-48)66(5,6)7/h8-44H,1-7H3
• InChIKey: FOIFAFSGWYLEHK-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.20
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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 168753364) is 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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(-c2ccccc2N(c2ccc(C(C)C)cc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccccc5)c5ccccc5-c5ccc(C(C)(C)C)cc5)ccc3cc24)cc1.

What is the InChIKey of 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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 FOIFAFSGWYLEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58N2O/c1-43(2)45-21-23-47(24-22-45)58-17-11-14-20-63(58)68(55-33-27-46(28-34-55)44(3)4)57-36-30-50-40-61-60-39-49-29-35-56(37-51(49)41-64(60)69-65(61)42-52(50)38-57)67(54-15-9-8-10-16-54)62-19-13-12-18-59(62)48-25-31-53(32-26-48)66(5,6)7/h8-44H,1-7H3.

What are the key properties of 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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 895.20 g/mol, XLogP of 19.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(4-propan-2-ylphenyl)-17-N-[2-(4-propan-2-ylphenyl)phenyl]-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 168753364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).