N-(2-tert-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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

C47H37N — CID 171728308

About N-(2-tert-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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 171728308) has the molecular formula C47H37N and a molecular weight of 615.82 g/mol. Its IUPAC name is N-(2-tert-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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: 171728308
• Molecular Formula: C47H37N
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.29
• IUPAC Name: N-(2-tert-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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: Cc1ccc(N(c2ccc3cc4c(cc3c2)-c2cc3cc(-c5ccccc5)ccc3cc2-4)c2c(C(C)(C)C)ccc3ccccc23)cc1
• InChI: InChI=1S/C47H37N/c1-30-14-20-38(21-15-30)48(46-40-13-9-8-12-32(40)19-23-45(46)47(2,3)4)39-22-18-35-27-42-41-26-34-17-16-33(31-10-6-5-7-11-31)24-36(34)28-43(41)44(42)29-37(35)25-39/h5-29H,1-4H3
• InChIKey: URTOYZHAKKHMIL-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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 171728308) is N-(2-tert-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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 Cc1ccc(N(c2ccc3cc4c(cc3c2)-c2cc3cc(-c5ccccc5)ccc3cc2-4)c2c(C(C)(C)C)ccc3ccccc23)cc1.

What is the InChIKey of N-(2-tert-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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 URTOYZHAKKHMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N/c1-30-14-20-38(21-15-30)48(46-40-13-9-8-12-32(40)19-23-45(46)47(2,3)4)39-22-18-35-27-42-41-26-34-17-16-33(31-10-6-5-7-11-31)24-36(34)28-43(41)44(42)29-37(35)25-39/h5-29H,1-4H3.

What are the key properties of N-(2-tert-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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 615.82 g/mol, XLogP of 13.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-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 171728308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).