9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

C45H37N3+2 — CID 145077652

About 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (PubChem CID 145077652) has the molecular formula C45H37N3+2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 145077652
• Molecular Formula: C45H37N3+2
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.30
• IUPAC Name: 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc([N+]4=C(c5ccccc5)[NH2+]C4C4=CCCC=C4)cc3)c1c1ccccc21
• InChI: InChI=1S/C45H35N3/c1-45(2)37-23-13-11-21-35(37)39-33-19-9-10-20-34(33)42-40(41(39)45)36-22-12-14-24-38(36)47(42)31-25-27-32(28-26-31)48-43(29-15-5-3-6-16-29)46-44(48)30-17-7-4-8-18-30/h3,5-7,9-28,44H,4,8H2,1-2H3/p+2
• InChIKey: LDIHYOUKBLVCAR-UHFFFAOYSA-P
• XLogP: 9.51
• TPSA: 24.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (CID 145077652) is 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc([N+]4=C(c5ccccc5)[NH2+]C4C4=CCCC=C4)cc3)c1c1ccccc21.

What is the InChIKey of 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The InChIKey is LDIHYOUKBLVCAR-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H35N3/c1-45(2)37-23-13-11-21-35(37)39-33-19-9-10-20-34(33)42-40(41(39)45)36-22-12-14-24-38(36)47(42)31-25-27-32(28-26-31)48-43(29-15-5-3-6-16-29)46-44(48)30-17-7-4-8-18-30/h3,5-7,9-28,44H,4,8H2,1-2H3/p+2.

What are the key properties of 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene has a molecular weight of 619.81 g/mol, XLogP of 9.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3-diazete-1,3-diium-3-yl)phenyl]-24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 145077652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).