17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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

C44H37N — CID 166032564

About 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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

17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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 166032564) has the molecular formula C44H37N and a molecular weight of 579.79 g/mol. Its IUPAC name is 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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: 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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: 166032564
• Molecular Formula: C44H37N
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.29
• IUPAC Name: 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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: Cc1ccc(N(c2ccc(C)cc2)c2ccc3cc4c(cc3c2)-c2cc3cc(-c5ccc(C(C)(C)C)cc5)ccc3cc2-4)cc1
• InChI: InChI=1S/C44H37N/c1-28-6-17-37(18-7-28)45(38-19-8-29(2)9-20-38)39-21-14-33-25-41-40-24-32-11-10-31(30-12-15-36(16-13-30)44(3,4)5)22-34(32)26-42(40)43(41)27-35(33)23-39/h6-27H,1-5H3
• InChIKey: JDQNHUZQGLECTC-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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 166032564) is 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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 Cc1ccc(N(c2ccc(C)cc2)c2ccc3cc4c(cc3c2)-c2cc3cc(-c5ccc(C(C)(C)C)cc5)ccc3cc2-4)cc1.

What is the InChIKey of 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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 JDQNHUZQGLECTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N/c1-28-6-17-37(18-7-28)45(38-19-8-29(2)9-20-38)39-21-14-33-25-41-40-24-32-11-10-31(30-12-15-36(16-13-30)44(3,4)5)22-34(32)26-42(40)43(41)27-35(33)23-39/h6-27H,1-5H3.

What are the key properties of 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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?

17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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 579.79 g/mol, XLogP of 12.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)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 166032564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).