16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine

C58H57N — CID 166031952

About 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine

16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine (PubChem CID 166031952) has the molecular formula C58H57N and a molecular weight of 768.10 g/mol. Its IUPAC name is 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine.

Molecular Properties

• Compound Name: 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
• PubChem CID: 166031952
• Molecular Formula: C58H57N
• Molecular Weight: 768.10 g/mol
• Exact Mass: 767.45
• IUPAC Name: 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
• SMILES: Cc1ccccc1N(c1cccc(CC(C)(C)C)c1)c1ccc2cc3c(cc2c1)-c1cc2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc2cc1-3
• InChI: InChI=1S/C58H57N/c1-37-14-11-12-17-55(37)59(47-16-13-15-38(28-47)36-56(2,3)4)48-27-22-41-30-51-52(33-42(41)29-48)54-35-44-32-50(40-20-25-46(26-21-40)58(8,9)10)49(31-43(44)34-53(51)54)39-18-23-45(24-19-39)57(5,6)7/h11-35H,36H2,1-10H3
• InChIKey: KWNRMFVSUPRDRZ-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.10
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?

The IUPAC name of 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine (CID 166031952) is 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine.

What is the SMILES notation for 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?

The canonical SMILES for 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine is Cc1ccccc1N(c1cccc(CC(C)(C)C)c1)c1ccc2cc3c(cc2c1)-c1cc2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc2cc1-3.

What is the InChIKey of 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?

The InChIKey is KWNRMFVSUPRDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N/c1-37-14-11-12-17-55(37)59(47-16-13-15-38(28-47)36-56(2,3)4)48-27-22-41-30-51-52(33-42(41)29-48)54-35-44-32-50(40-20-25-46(26-21-40)58(8,9)10)49(31-43(44)34-53(51)54)39-18-23-45(24-19-39)57(5,6)7/h11-35H,36H2,1-10H3.

What are the key properties of 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?

16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine has a molecular weight of 768.10 g/mol, XLogP of 16.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine is sourced from PubChem (CID 166031952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).