13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene

C50H29N3 — CID 134398898

About 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene

13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene (PubChem CID 134398898) has the molecular formula C50H29N3 and a molecular weight of 671.80 g/mol. Its IUPAC name is 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
• PubChem CID: 134398898
• Molecular Formula: C50H29N3
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.24
• IUPAC Name: 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
• SMILES: c1ccc2c(c1)-c1cccc3c1c-2cc1c3c2c3ccccc3ccc2n1-c1nc(-c2ccc(-c3ccc4ccccc4c3)cc2)c2ccccc2n1
• InChI: InChI=1S/C50H29N3/c1-2-12-34-28-35(25-22-30(34)10-1)31-20-23-33(24-21-31)49-40-16-7-8-19-43(40)51-50(52-49)53-44-27-26-32-11-3-4-13-36(32)47(44)48-41-18-9-17-39-37-14-5-6-15-38(37)42(46(39)41)29-45(48)53/h1-29H
• InChIKey: JXNINTUDKBRVAA-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?

The IUPAC name of 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene (CID 134398898) is 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene.

What is the SMILES notation for 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?

The canonical SMILES for 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene is c1ccc2c(c1)-c1cccc3c1c-2cc1c3c2c3ccccc3ccc2n1-c1nc(-c2ccc(-c3ccc4ccccc4c3)cc2)c2ccccc2n1.

What is the InChIKey of 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?

The InChIKey is JXNINTUDKBRVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3/c1-2-12-34-28-35(25-22-30(34)10-1)31-20-23-33(24-21-31)49-40-16-7-8-19-43(40)51-50(52-49)53-44-27-26-32-11-3-4-13-36(32)47(44)48-41-18-9-17-39-37-14-5-6-15-38(37)42(46(39)41)29-45(48)53/h1-29H.

What are the key properties of 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?

13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene has a molecular weight of 671.80 g/mol, XLogP of 13.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 134398898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).