8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

C39H33N3 — CID 70893103

About 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (PubChem CID 70893103) has the molecular formula C39H33N3 and a molecular weight of 543.71 g/mol. Its IUPAC name is 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• PubChem CID: 70893103
• Molecular Formula: C39H33N3
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.27
• IUPAC Name: 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• SMILES: CC1(C)c2ccccc2N2c3ccc(N(c4ccccc4)c4ccc5ccccc5n4)cc3C(C)(C)c3cccc1c32
• InChI: InChI=1S/C39H33N3/c1-38(2)29-16-9-11-20-34(29)42-35-23-22-28(25-32(35)39(3,4)31-18-12-17-30(38)37(31)42)41(27-14-6-5-7-15-27)36-24-21-26-13-8-10-19-33(26)40-36/h5-25H,1-4H3
• InChIKey: KTGSFNILJUZJOZ-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The IUPAC name of 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (CID 70893103) is 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

What is the SMILES notation for 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The canonical SMILES for 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is CC1(C)c2ccccc2N2c3ccc(N(c4ccccc4)c4ccc5ccccc5n4)cc3C(C)(C)c3cccc1c32.

What is the InChIKey of 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The InChIKey is KTGSFNILJUZJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3/c1-38(2)29-16-9-11-20-34(29)42-35-23-22-28(25-32(35)39(3,4)31-18-12-17-30(38)37(31)42)41(27-14-6-5-7-15-27)36-24-21-26-13-8-10-19-33(26)40-36/h5-25H,1-4H3.

What are the key properties of 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine has a molecular weight of 543.71 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,14,14-tetramethyl-N-phenyl-N-quinolin-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is sourced from PubChem (CID 70893103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).