[2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium

C67H50N3O+ — CID 123248998

About [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium

[2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium (PubChem CID 123248998) has the molecular formula C67H50N3O+ and a molecular weight of 913.16 g/mol. Its IUPAC name is [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium.

Molecular Properties

• Compound Name: [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium
• PubChem CID: 123248998
• Molecular Formula: C67H50N3O+
• Molecular Weight: 913.16 g/mol
• Exact Mass: 912.39
• IUPAC Name: [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium
• SMILES: C[N+](=O)c1ccccc1-c1cc(-c2ccc3c(c2)c2cc4c(cc2n3-c2ccccc2)C(C)(C)c2ccccc2-4)cc(-c2ccc3c(c2)c2cc4c(cc2n3-c2ccccc2)C(C)(C)c2ccccc2-4)c1
• InChI: InChI=1S/C67H50N3O/c1-66(2)57-25-15-12-23-49(57)51-37-55-53-35-41(28-30-62(53)69(64(55)39-59(51)66)46-18-8-6-9-19-46)43-32-44(34-45(33-43)48-22-14-17-27-61(48)68(5)71)42-29-31-63-54(36-42)56-38-52-50-24-13-16-26-58(50)67(3,4)60(52)40-65(56)70(63)47-20-10-7-11-21-47/h6-40H,1-5H3/q+1
• InChIKey: YACPTALDEMMIFG-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 29.94 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.16
LogP ≤ 5	17.53
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 [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium?

The IUPAC name of [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium (CID 123248998) is [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium.

What is the SMILES notation for [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium?

The canonical SMILES for [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium is C[N+](=O)c1ccccc1-c1cc(-c2ccc3c(c2)c2cc4c(cc2n3-c2ccccc2)C(C)(C)c2ccccc2-4)cc(-c2ccc3c(c2)c2cc4c(cc2n3-c2ccccc2)C(C)(C)c2ccccc2-4)c1.

What is the InChIKey of [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium?

The InChIKey is YACPTALDEMMIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H50N3O/c1-66(2)57-25-15-12-23-49(57)51-37-55-53-35-41(28-30-62(53)69(64(55)39-59(51)66)46-18-8-6-9-19-46)43-32-44(34-45(33-43)48-22-14-17-27-61(48)68(5)71)42-29-31-63-54(36-42)56-38-52-50-24-13-16-26-58(50)67(3,4)60(52)40-65(56)70(63)47-20-10-7-11-21-47/h6-40H,1-5H3/q+1.

What are the key properties of [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium?

[2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium has a molecular weight of 913.16 g/mol, XLogP of 17.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-bis(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]phenyl]-methyl-oxoazanium is sourced from PubChem (CID 123248998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).