8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C58H40N4 — CID 137213601

About 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 137213601) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 137213601
• Molecular Formula: C58H40N4
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.33
• IUPAC Name: 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: c1ccc(C2=Nc3c(-c4ccc(N5c6ccccc6-c6c(n(-c7cccc(-c8ccccc8)c7)c7ccccc67)-c6ccccc65)cc4)cccc3C(c3ccccc3)N2)cc1
• InChI: InChI=1S/C58H40N4/c1-4-18-39(19-5-1)43-24-16-25-45(38-43)62-52-32-14-11-27-48(52)54-47-26-10-13-31-51(47)61(53-33-15-12-28-49(53)57(54)62)44-36-34-40(35-37-44)46-29-17-30-50-55(41-20-6-2-7-21-41)59-58(60-56(46)50)42-22-8-3-9-23-42/h1-38,55H,(H,59,60)
• InChIKey: PIJNTGZMEJCYIB-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 32.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 137213601) is 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc(C2=Nc3c(-c4ccc(N5c6ccccc6-c6c(n(-c7cccc(-c8ccccc8)c7)c7ccccc67)-c6ccccc65)cc4)cccc3C(c3ccccc3)N2)cc1.

What is the InChIKey of 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is PIJNTGZMEJCYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4/c1-4-18-39(19-5-1)43-24-16-25-45(38-43)62-52-32-14-11-27-48(52)54-47-26-10-13-31-51(47)61(53-33-15-12-28-49(53)57(54)62)44-36-34-40(35-37-44)46-29-17-30-50-55(41-20-6-2-7-21-41)59-58(60-56(46)50)42-22-8-3-9-23-42/h1-38,55H,(H,59,60).

What are the key properties of 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 792.99 g/mol, XLogP of 14.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 137213601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).