N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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

C49H39N — CID 166033083

About N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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

N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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 166033083) has the molecular formula C49H39N and a molecular weight of 641.86 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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: N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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: 166033083
• Molecular Formula: C49H39N
• Molecular Weight: 641.86 g/mol
• Exact Mass: 641.31
• IUPAC Name: N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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: Cc1cccc(C)c1N(c1cccc(C(C)C)c1)c1ccc2cc3c(cc2c1)-c1c-3c(-c2ccccc2)c2ccccc2c1-c1ccccc1
• InChI: InChI=1S/C49H39N/c1-31(2)36-21-14-22-39(27-36)50(49-32(3)15-13-16-33(49)4)40-26-25-37-29-43-44(30-38(37)28-40)48-46(35-19-9-6-10-20-35)42-24-12-11-23-41(42)45(47(43)48)34-17-7-5-8-18-34/h5-31H,1-4H3
• InChIKey: CRTIHTGWTVQUAA-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.86
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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 N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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 166033083) is N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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 N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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 N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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 Cc1cccc(C)c1N(c1cccc(C(C)C)c1)c1ccc2cc3c(cc2c1)-c1c-3c(-c2ccccc2)c2ccccc2c1-c1ccccc1.

What is the InChIKey of N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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 CRTIHTGWTVQUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N/c1-31(2)36-21-14-22-39(27-36)50(49-32(3)15-13-16-33(49)4)40-26-25-37-29-43-44(30-38(37)28-40)48-46(35-19-9-6-10-20-35)42-24-12-11-23-41(42)45(47(43)48)34-17-7-5-8-18-34/h5-31H,1-4H3.

What are the key properties of N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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?

N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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 641.86 g/mol, XLogP of 14.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)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 166033083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).