N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine

C47H42N2 — CID 70886023

About N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine

N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine (PubChem CID 70886023) has the molecular formula C47H42N2 and a molecular weight of 634.87 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
• PubChem CID: 70886023
• Molecular Formula: C47H42N2
• Molecular Weight: 634.87 g/mol
• Exact Mass: 634.33
• IUPAC Name: N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(-c3cccc4c3C=CCC4)cc2)c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C47H42N2/c1-46(2,3)33-22-26-35(27-23-33)48(34-24-20-32(21-25-34)38-15-10-13-31-12-6-7-14-37(31)38)36-28-29-43-40(30-36)39-16-11-18-42-45(39)49(43)44-19-9-8-17-41(44)47(42,4)5/h7-11,13-30H,6,12H2,1-5H3
• InChIKey: ODHZZZDEHDUKDF-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.87
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine (CID 70886023) is N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(-c3cccc4c3C=CCC4)cc2)c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The InChIKey is ODHZZZDEHDUKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N2/c1-46(2,3)33-22-26-35(27-23-33)48(34-24-20-32(21-25-34)38-15-10-13-31-12-6-7-14-37(31)38)36-28-29-43-40(30-36)39-16-11-18-42-45(39)49(43)44-19-9-8-17-41(44)47(42,4)5/h7-11,13-30H,6,12H2,1-5H3.

What are the key properties of N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine has a molecular weight of 634.87 g/mol, XLogP of 12.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine is sourced from PubChem (CID 70886023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).