16-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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 134604190

About 16-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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 134604190) has the molecular formula C42H32N4 and a molecular weight of 592.75 g/mol. Its IUPAC name is 16-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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: 134604190
• Molecular Formula: C42H32N4
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.26
• IUPAC Name: 16-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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(n2c3ccccc3c3cc4c5c6ccccc6ccc5n(C5=C(c6ccccc6)NC6C=CC=CC6N5)c4cc32)=C1
• InChI: InChI=1S/C42H32N4/c1-3-14-28(15-4-1)41-42(44-35-21-11-10-20-34(35)43-41)46-37-24-23-27-13-7-8-18-30(27)40(37)33-25-32-31-19-9-12-22-36(31)45(38(32)26-39(33)46)29-16-5-2-6-17-29/h1-5,7-16,18-26,34-35,43-44H,6,17H2
• InChIKey: BKUDNIHFLZHZPK-UHFFFAOYSA-N
• XLogP: 9.59
• 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	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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 134604190) is 16-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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(n2c3ccccc3c3cc4c5c6ccccc6ccc5n(C5=C(c6ccccc6)NC6C=CC=CC6N5)c4cc32)=C1.

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

What are the key properties of 16-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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 9.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-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 134604190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).