16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C42H32N4 — CID 134400077

About 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 134400077) has the molecular formula C42H32N4 and a molecular weight of 592.75 g/mol. Its IUPAC name is 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 134400077
• Molecular Formula: C42H32N4
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.26
• IUPAC Name: 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: C1=CCCC(C2NC(n3c4ccccc4c4cc5c6c7ccccc7ccc6n(-c6ccccc6)c5cc43)Nc3ccccc32)=C1
• InChI: InChI=1S/C42H32N4/c1-3-14-28(15-4-1)41-32-20-9-11-21-35(32)43-42(44-41)46-36-22-12-10-19-31(36)33-25-34-39(26-38(33)46)45(29-16-5-2-6-17-29)37-24-23-27-13-7-8-18-30(27)40(34)37/h1-3,5-14,16-26,41-44H,4,15H2
• InChIKey: QOAAXXOSNOLZBB-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 33.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 134400077) is 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is C1=CCCC(C2NC(n3c4ccccc4c4cc5c6c7ccccc7ccc6n(-c6ccccc6)c5cc43)Nc3ccccc32)=C1.

What is the InChIKey of 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is QOAAXXOSNOLZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4/c1-3-14-28(15-4-1)41-32-20-9-11-21-35(32)43-42(44-41)46-36-22-12-10-19-31(36)33-25-34-39(26-38(33)46)45(29-16-5-2-6-17-29)37-24-23-27-13-7-8-18-30(27)40(34)37/h1-3,5-14,16-26,41-44H,4,15H2.

What are the key properties of 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 592.75 g/mol, XLogP of 10.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 134400077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).