17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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

C60H46N2O — CID 168753193

About 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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

17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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 168753193) has the molecular formula C60H46N2O and a molecular weight of 811.04 g/mol. Its IUPAC name is 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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: 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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: 168753193
• Molecular Formula: C60H46N2O
• Molecular Weight: 811.04 g/mol
• Exact Mass: 810.36
• IUPAC Name: 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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: CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccccc5)c5ccccc5-c5ccccc5)ccc3cc24)cc1
• InChI: InChI=1S/C60H46N2O/c1-60(2,3)47-31-27-42(28-32-47)53-24-14-16-26-57(53)62(49-21-11-6-12-22-49)51-34-30-44-38-55-54-37-43-29-33-50(35-45(43)39-58(54)63-59(55)40-46(44)36-51)61(48-19-9-5-10-20-48)56-25-15-13-23-52(56)41-17-7-4-8-18-41/h4-40H,1-3H3
• InChIKey: AJKGKIZDFKYQRS-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.04
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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 168753193) is 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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 CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccccc5)c5ccccc5-c5ccccc5)ccc3cc24)cc1.

What is the InChIKey of 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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 AJKGKIZDFKYQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N2O/c1-60(2,3)47-31-27-42(28-32-47)53-24-14-16-26-57(53)62(49-21-11-6-12-22-49)51-34-30-44-38-55-54-37-43-29-33-50(35-45(43)39-58(54)63-59(55)40-46(44)36-51)61(48-19-9-5-10-20-48)56-25-15-13-23-52(56)41-17-7-4-8-18-41/h4-40H,1-3H3.

What are the key properties of 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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?

17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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 811.04 g/mol, XLogP of 17.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-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 168753193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).