tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate

C62H49N5O2 — CID 66798002

IUPACtert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccc(-c3c4c(cc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c35)-c3ccccc3C4(C)C)cc2c2cc3c(cc21)C(C)(C)c1ccccc1-3
InChIInChI=1S/C62H49N5O2/c1-60(2,3)69-59(68)66-51-31-30-38(32-43(51)44-33-42-39-24-14-17-27-47(39)61(4,5)49(42)35-52(44)66)53-54-45(40-25-15-18-28-48(40)62(54,6)7)34-46-41-26-16-19-29-50(41)67(55(46)53)58-64-56(36-20-10-8-11-21-36)63-57(65-58)37-22-12-9-13-23-37/h8-35H,1-7H3
InChIKeyOQKISDKMJSJWOF-UHFFFAOYSA-N
MW896.11 g/mol
LogP15.47
Rot. Bonds4

About tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate

tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate (PubChem CID 66798002) has the molecular formula C62H49N5O2 and a molecular weight of 896.11 g/mol. Its IUPAC name is tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate
PubChem CID66798002
Molecular FormulaC62H49N5O2
Molecular Weight896.11 g/mol
Exact Mass895.39
IUPAC Nametert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccc(-c3c4c(cc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c35)-c3ccccc3C4(C)C)cc2c2cc3c(cc21)C(C)(C)c1ccccc1-3
InChIInChI=1S/C62H49N5O2/c1-60(2,3)69-59(68)66-51-31-30-38(32-43(51)44-33-42-39-24-14-17-27-47(39)61(4,5)49(42)35-52(44)66)53-54-45(40-25-15-18-28-48(40)62(54,6)7)34-46-41-26-16-19-29-50(41)67(55(46)53)58-64-56(36-20-10-8-11-21-36)63-57(65-58)37-22-12-9-13-23-37/h8-35H,1-7H3
InChIKeyOQKISDKMJSJWOF-UHFFFAOYSA-N
XLogP15.47
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.11
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate 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 tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate (CID 66798002) is tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate is CC(C)(C)OC(=O)n1c2ccc(-c3c4c(cc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c35)-c3ccccc3C4(C)C)cc2c2cc3c(cc21)C(C)(C)c1ccccc1-3.
What is the InChIKey of tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate?
The InChIKey is OQKISDKMJSJWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49N5O2/c1-60(2,3)69-59(68)66-51-31-30-38(32-43(51)44-33-42-39-24-14-17-27-47(39)61(4,5)49(42)35-52(44)66)53-54-45(40-25-15-18-28-48(40)62(54,6)7)34-46-41-26-16-19-29-50(41)67(55(46)53)58-64-56(36-20-10-8-11-21-36)63-57(65-58)37-22-12-9-13-23-37/h8-35H,1-7H3.
What are the key properties of tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate?
tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate has a molecular weight of 896.11 g/mol, XLogP of 15.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-6-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate is sourced from PubChem (CID 66798002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).