13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C39H27N3 — CID 70885595

About 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 70885595) has the molecular formula C39H27N3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 70885595
• Molecular Formula: C39H27N3
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.22
• IUPAC Name: 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: CC1(C)c2ccccc2-n2c3ccc(-c4ccc5ccccc5n4)cc3c3cc(-c4ccc5ccccc5n4)cc1c32
• InChI: InChI=1S/C39H27N3/c1-39(2)30-11-5-8-14-37(30)42-36-20-17-26(34-18-15-24-9-3-6-12-32(24)40-34)21-28(36)29-22-27(23-31(39)38(29)42)35-19-16-25-10-4-7-13-33(25)41-35/h3-23H,1-2H3
• InChIKey: ZKCDYLCLNNVBQR-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 70885595) is 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CC1(C)c2ccccc2-n2c3ccc(-c4ccc5ccccc5n4)cc3c3cc(-c4ccc5ccccc5n4)cc1c32.

What is the InChIKey of 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is ZKCDYLCLNNVBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3/c1-39(2)30-11-5-8-14-37(30)42-36-20-17-26(34-18-15-24-9-3-6-12-32(24)40-34)21-28(36)29-22-27(23-31(39)38(29)42)35-19-16-25-10-4-7-13-33(25)41-35/h3-23H,1-2H3.

What are the key properties of 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 537.67 g/mol, XLogP of 9.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-5,10-di(quinolin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 70885595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).