12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C48H29N3 — CID 139361746

About 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 139361746) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 139361746
• Molecular Formula: C48H29N3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.24
• IUPAC Name: 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc2cc(-c3nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)c5ccccc45)c4ccccc4n3)ccc2c1
• InChI: InChI=1S/C48H29N3/c1-2-13-32-27-35(22-21-30(32)11-1)48-49-42-20-10-9-19-40(42)47(50-48)39-24-26-43(38-18-8-7-17-37(38)39)51-44-25-23-31-12-5-6-16-36(31)46(44)41-28-33-14-3-4-15-34(33)29-45(41)51/h1-29H
• InChIKey: MGTDNIADYYBABF-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 139361746) is 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc2cc(-c3nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)c5ccccc45)c4ccccc4n3)ccc2c1.

What is the InChIKey of 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is MGTDNIADYYBABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-2-13-32-27-35(22-21-30(32)11-1)48-49-42-20-10-9-19-40(42)47(50-48)39-24-26-43(38-18-8-7-17-37(38)39)51-44-25-23-31-12-5-6-16-36(31)46(44)41-28-33-14-3-4-15-34(33)29-45(41)51/h1-29H.

What are the key properties of 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 647.78 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(2-naphthalen-2-ylquinazolin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 139361746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).