12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

C65H45N4+ — CID 162362719

About 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 162362719) has the molecular formula C65H45N4+ and a molecular weight of 882.10 g/mol. Its IUPAC name is 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

• Compound Name: 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• PubChem CID: 162362719
• Molecular Formula: C65H45N4+
• Molecular Weight: 882.10 g/mol
• Exact Mass: 881.36
• IUPAC Name: 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• SMILES: C[n+]1c(-c2ccc(C3C=CC=CC3)cc2)nc(-c2cccc(-c3ccccc3)c2)nc1-c1cccc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2C42c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C65H45N4/c1-68-63(45-36-34-44(35-37-45)42-18-4-2-5-19-42)66-62(47-23-16-22-46(40-47)43-20-6-3-7-21-43)67-64(68)48-24-17-25-49(41-48)69-59-33-15-11-28-52(59)53-38-39-58-60(61(53)69)54-29-10-14-32-57(54)65(58)55-30-12-8-26-50(55)51-27-9-13-31-56(51)65/h2-18,20-42H,19H2,1H3/q+1
• InChIKey: TUXGTEGRXWBQKJ-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 34.59 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.10
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The IUPAC name of 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (CID 162362719) is 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

What is the SMILES notation for 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The canonical SMILES for 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is C[n+]1c(-c2ccc(C3C=CC=CC3)cc2)nc(-c2cccc(-c3ccccc3)c2)nc1-c1cccc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2C42c3ccccc3-c3ccccc32)c1.

What is the InChIKey of 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The InChIKey is TUXGTEGRXWBQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45N4/c1-68-63(45-36-34-44(35-37-45)42-18-4-2-5-19-42)66-62(47-23-16-22-46(40-47)43-20-6-3-7-21-43)67-64(68)48-24-17-25-49(41-48)69-59-33-15-11-28-52(59)53-38-39-58-60(61(53)69)54-29-10-14-32-57(54)65(58)55-30-12-8-26-50(55)51-27-9-13-31-56(51)65/h2-18,20-42H,19H2,1H3/q+1.

What are the key properties of 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] has a molecular weight of 882.10 g/mol, XLogP of 15.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 162362719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).