12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C50H31N3 — CID 129149842

About 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 129149842) has the molecular formula C50H31N3 and a molecular weight of 673.82 g/mol. Its IUPAC name is 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 129149842
• Molecular Formula: C50H31N3
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.25
• IUPAC Name: 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc5c(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)cccc45)nc4ccccc34)c2)cc1
• InChI: InChI=1S/C50H31N3/c1-2-13-32(14-3-1)35-17-10-18-36(31-35)49-42-21-8-9-25-43(42)51-50(52-49)41-24-11-23-40-39(41)22-12-26-44(40)53-45-29-27-33-15-4-6-19-37(33)47(45)48-38-20-7-5-16-34(38)28-30-46(48)53/h1-31H
• InChIKey: FSIFYLYEUGKXCX-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 129149842) is 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2cccc(-c3nc(-c4cccc5c(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)cccc45)nc4ccccc34)c2)cc1.

What is the InChIKey of 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is FSIFYLYEUGKXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3/c1-2-13-32(14-3-1)35-17-10-18-36(31-35)49-42-21-8-9-25-43(42)51-50(52-49)41-24-11-23-40-39(41)22-12-26-44(40)53-45-29-27-33-15-4-6-19-37(33)47(45)48-38-20-7-5-16-34(38)28-30-46(48)53/h1-31H.

What are the key properties of 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 673.82 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 129149842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).