12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C43H26N4 — CID 155788802

About 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 155788802) has the molecular formula C43H26N4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 155788802
• Molecular Formula: C43H26N4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.22
• IUPAC Name: 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: c1ccc2c3c(ccc2c1)N(c1nc(-c2ccc(-c4cccc5cccnc45)cc2)c2ccccc2n1)c1cccc2cccc-3c12
• InChI: InChI=1S/C43H26N4/c1-2-14-32-27(9-1)24-25-38-40(32)35-17-5-10-29-11-7-19-37(39(29)35)47(38)43-45-36-18-4-3-15-34(36)42(46-43)31-22-20-28(21-23-31)33-16-6-12-30-13-8-26-44-41(30)33/h1-26H
• InChIKey: SNHYUJDIWNZUCC-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 155788802) is 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1ccc2c3c(ccc2c1)N(c1nc(-c2ccc(-c4cccc5cccnc45)cc2)c2ccccc2n1)c1cccc2cccc-3c12.

What is the InChIKey of 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is SNHYUJDIWNZUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4/c1-2-14-32-27(9-1)24-25-38-40(32)35-17-5-10-29-11-7-19-37(39(29)35)47(38)43-45-36-18-4-3-15-34(36)42(46-43)31-22-20-28(21-23-31)33-16-6-12-30-13-8-26-44-41(30)33/h1-26H.

What are the key properties of 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 598.71 g/mol, XLogP of 11.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 155788802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).