3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C46H28N4 — CID 129149703

About 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 129149703) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 129149703
• Molecular Formula: C46H28N4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.23
• IUPAC Name: 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C46H28N4/c1-3-16-30(17-4-1)43-35-23-11-13-25-37(35)47-46(48-43)50-39-28-27-29-15-7-8-20-32(29)41(39)42-34-22-10-9-21-33(34)40-36-24-12-14-26-38(36)49(44(40)45(42)50)31-18-5-2-6-19-31/h1-28H
• InChIKey: PZGMUDDEMIOXKH-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 129149703) is 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c43)nc3ccccc23)cc1.

What is the InChIKey of 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is PZGMUDDEMIOXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-3-16-30(17-4-1)43-35-23-11-13-25-37(35)47-46(48-43)50-39-28-27-29-15-7-8-20-32(29)41(39)42-34-22-10-9-21-33(34)40-36-24-12-14-26-38(36)49(44(40)45(42)50)31-18-5-2-6-19-31/h1-28H.

What are the key properties of 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 636.76 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 129149703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).