9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole

C57H50N4O2 — CID 58518461

IUPAC9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole
SMILESCCCCOc1ccc2cc(-c3ccc4c(c3)c3cc(-c5ccc6cc(OCCCC)ccc6c5)ccc3n4-c3nc(-c4ccc(C)cc4)nc(-c4ccc(C)cc4)n3)ccc2c1
InChIInChI=1S/C57H50N4O2/c1-5-7-29-62-49-25-21-43-31-41(17-19-45(43)33-49)47-23-27-53-51(35-47)52-36-48(42-18-20-46-34-50(63-30-8-6-2)26-22-44(46)32-42)24-28-54(52)61(53)57-59-55(39-13-9-37(3)10-14-39)58-56(60-57)40-15-11-38(4)12-16-40/h9-28,31-36H,5-8,29-30H2,1-4H3
InChIKeyHNBDKVCDRORDQB-UHFFFAOYSA-N
MW823.05 g/mol
LogP14.92
Rot. Bonds13

About 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole

9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole (PubChem CID 58518461) has the molecular formula C57H50N4O2 and a molecular weight of 823.05 g/mol. Its IUPAC name is 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole.

Molecular Properties

Compound Name9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole
PubChem CID58518461
Molecular FormulaC57H50N4O2
Molecular Weight823.05 g/mol
Exact Mass822.39
IUPAC Name9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole
SMILESCCCCOc1ccc2cc(-c3ccc4c(c3)c3cc(-c5ccc6cc(OCCCC)ccc6c5)ccc3n4-c3nc(-c4ccc(C)cc4)nc(-c4ccc(C)cc4)n3)ccc2c1
InChIInChI=1S/C57H50N4O2/c1-5-7-29-62-49-25-21-43-31-41(17-19-45(43)33-49)47-23-27-53-51(35-47)52-36-48(42-18-20-46-34-50(63-30-8-6-2)26-22-44(46)32-42)24-28-54(52)61(53)57-59-55(39-13-9-37(3)10-14-39)58-56(60-57)40-15-11-38(4)12-16-40/h9-28,31-36H,5-8,29-30H2,1-4H3
InChIKeyHNBDKVCDRORDQB-UHFFFAOYSA-N
XLogP14.92
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.05
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole?
The IUPAC name of 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole (CID 58518461) is 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole.
What is the SMILES notation for 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole?
The canonical SMILES for 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole is CCCCOc1ccc2cc(-c3ccc4c(c3)c3cc(-c5ccc6cc(OCCCC)ccc6c5)ccc3n4-c3nc(-c4ccc(C)cc4)nc(-c4ccc(C)cc4)n3)ccc2c1.
What is the InChIKey of 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole?
The InChIKey is HNBDKVCDRORDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N4O2/c1-5-7-29-62-49-25-21-43-31-41(17-19-45(43)33-49)47-23-27-53-51(35-47)52-36-48(42-18-20-46-34-50(63-30-8-6-2)26-22-44(46)32-42)24-28-54(52)61(53)57-59-55(39-13-9-37(3)10-14-39)58-56(60-57)40-15-11-38(4)12-16-40/h9-28,31-36H,5-8,29-30H2,1-4H3.
What are the key properties of 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole?
9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole has a molecular weight of 823.05 g/mol, XLogP of 14.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole is sourced from PubChem (CID 58518461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).