N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine

C46H41N — CID 166033406

About N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine

N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine (PubChem CID 166033406) has the molecular formula C46H41N and a molecular weight of 607.84 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine.

Molecular Properties

• Compound Name: N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
• PubChem CID: 166033406
• Molecular Formula: C46H41N
• Molecular Weight: 607.84 g/mol
• Exact Mass: 607.32
• IUPAC Name: N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
• SMILES: CC(C)(C)c1ccc(-c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5ccccc5C(C)(C)C)cc3cc2-4)cc1
• InChI: InChI=1S/C46H41N/c1-45(2,3)36-21-18-30(19-22-36)31-16-17-32-26-39-41(28-34(32)24-31)40-27-33-20-23-38(25-35(33)29-42(39)40)47(37-12-8-7-9-13-37)44-15-11-10-14-43(44)46(4,5)6/h7-29H,1-6H3
• InChIKey: YXZSIQLGKYFKII-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.84
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?

The IUPAC name of N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine (CID 166033406) is N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine.

What is the SMILES notation for N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?

The canonical SMILES for N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine is CC(C)(C)c1ccc(-c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5ccccc5C(C)(C)C)cc3cc2-4)cc1.

What is the InChIKey of N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?

The InChIKey is YXZSIQLGKYFKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N/c1-45(2,3)36-21-18-30(19-22-36)31-16-17-32-26-39-41(28-34(32)24-31)40-27-33-20-23-38(25-35(33)29-42(39)40)47(37-12-8-7-9-13-37)44-15-11-10-14-43(44)46(4,5)6/h7-29H,1-6H3.

What are the key properties of N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?

N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine has a molecular weight of 607.84 g/mol, XLogP of 13.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylphenyl)-16-(4-tert-butylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine is sourced from PubChem (CID 166033406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).