tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-8-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate

C62H49N5O2 — CID 66798003

IUPACtert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-8-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccc(-c3cccc4c3C(C)(C)c3cc5c(cc3-4)c3ccccc3n5-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc3c(cc21)C(C)(C)c1ccccc1-3
InChIInChI=1S/C62H49N5O2/c1-60(2,3)69-59(68)67-52-30-29-38(31-45(52)47-32-43-40-23-14-16-27-48(40)61(4,5)49(43)34-54(47)67)39-25-18-26-42-44-33-46-41-24-15-17-28-51(41)66(53(46)35-50(44)62(6,7)55(39)42)58-64-56(36-19-10-8-11-20-36)63-57(65-58)37-21-12-9-13-22-37/h8-35H,1-7H3
InChIKeyKCFSALKPUDYHIP-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-8-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-8-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate (PubChem CID 66798003) 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-8-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-8-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate
PubChem CID66798003
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-8-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccc(-c3cccc4c3C(C)(C)c3cc5c(cc3-4)c3ccccc3n5-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc3c(cc21)C(C)(C)c1ccccc1-3
InChIInChI=1S/C62H49N5O2/c1-60(2,3)69-59(68)67-52-30-29-38(31-45(52)47-32-43-40-23-14-16-27-48(40)61(4,5)49(43)34-54(47)67)39-25-18-26-42-44-33-46-41-24-15-17-28-51(41)66(53(46)35-50(44)62(6,7)55(39)42)58-64-56(36-19-10-8-11-20-36)63-57(65-58)37-21-12-9-13-22-37/h8-35H,1-7H3
InChIKeyKCFSALKPUDYHIP-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-8-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate with MolForge

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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-8-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-8-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate (CID 66798003) is tert-butyl 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-8-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-8-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-8-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate is CC(C)(C)OC(=O)n1c2ccc(-c3cccc4c3C(C)(C)c3cc5c(cc3-4)c3ccccc3n5-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)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-8-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate?
The InChIKey is KCFSALKPUDYHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49N5O2/c1-60(2,3)69-59(68)67-52-30-29-38(31-45(52)47-32-43-40-23-14-16-27-48(40)61(4,5)49(43)34-54(47)67)39-25-18-26-42-44-33-46-41-24-15-17-28-51(41)66(53(46)35-50(44)62(6,7)55(39)42)58-64-56(36-19-10-8-11-20-36)63-57(65-58)37-21-12-9-13-22-37/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-8-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-8-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-8-yl]-7,7-dimethylindeno[2,1-b]carbazole-5-carboxylate is sourced from PubChem (CID 66798003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).