16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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

C48H37N — CID 166032691

About 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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

16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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 166032691) has the molecular formula C48H37N and a molecular weight of 627.83 g/mol. Its IUPAC name is 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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: 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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: 166032691
• Molecular Formula: C48H37N
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.29
• IUPAC Name: 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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)c5ccccc5-c5ccccc5)cc3cc2-4)cc1
• InChI: InChI=1S/C48H37N/c1-48(2,3)39-23-20-32(21-24-39)34-18-19-35-28-43-45(30-37(35)26-34)44-29-36-22-25-41(27-38(36)31-46(43)44)49(40-14-8-5-9-15-40)47-17-11-10-16-42(47)33-12-6-4-7-13-33/h4-31H,1-3H3
• InChIKey: LOUFXSRBBGKWCR-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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 166032691) is 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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)c5ccccc5-c5ccccc5)cc3cc2-4)cc1.

What is the InChIKey of 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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 LOUFXSRBBGKWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N/c1-48(2,3)39-23-20-32(21-24-39)34-18-19-35-28-43-45(30-37(35)26-34)44-29-36-22-25-41(27-38(36)31-46(43)44)49(40-14-8-5-9-15-40)47-17-11-10-16-42(47)33-12-6-4-7-13-33/h4-31H,1-3H3.

What are the key properties of 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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?

16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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 627.83 g/mol, XLogP of 13.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[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 166032691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).