3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole

C85H79N5 — CID 172861608

IUPAC3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole
SMILESCCCCc1cccc(N2C(c3ccccc3)=C(c3ccccc3-c3ccccc3)C(c3c4c(c(C(C)(C)C)c(C(C)(C)C)c3-c3ccccc3)N=c3ccc5c(c3-4)N=c3ccccc3=5)N(c3ccccc3)N2c2ccccc2-c2ccccc2)c1CCCC
InChIInChI=1S/C85H79N5/c1-9-11-35-58-44-34-54-71(64(58)47-12-10-2)89-82(61-42-24-16-25-43-61)74(67-51-29-28-48-63(67)57-36-18-13-19-37-57)83(88(62-45-26-17-27-46-62)90(89)72-53-33-31-49-65(72)59-38-20-14-21-39-59)77-73(60-40-22-15-23-41-60)78(84(3,4)5)79(85(6,7)8)81-76(77)75-70(87-81)56-55-68-66-50-30-32-52-69(66)86-80(68)75/h13-34,36-46,48-56,83H,9-12,35,47H2,1-8H3
InChIKeyZKSXXRWNBZXLBC-UHFFFAOYSA-N
MW1170.60 g/mol
LogP21.42
Rot. Bonds15

About 3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole

3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole (PubChem CID 172861608) has the molecular formula C85H79N5 and a molecular weight of 1170.60 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole
PubChem CID172861608
Molecular FormulaC85H79N5
Molecular Weight1170.60 g/mol
Exact Mass1169.63
IUPAC Name3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole
SMILESCCCCc1cccc(N2C(c3ccccc3)=C(c3ccccc3-c3ccccc3)C(c3c4c(c(C(C)(C)C)c(C(C)(C)C)c3-c3ccccc3)N=c3ccc5c(c3-4)N=c3ccccc3=5)N(c3ccccc3)N2c2ccccc2-c2ccccc2)c1CCCC
InChIInChI=1S/C85H79N5/c1-9-11-35-58-44-34-54-71(64(58)47-12-10-2)89-82(61-42-24-16-25-43-61)74(67-51-29-28-48-63(67)57-36-18-13-19-37-57)83(88(62-45-26-17-27-46-62)90(89)72-53-33-31-49-65(72)59-38-20-14-21-39-59)77-73(60-40-22-15-23-41-60)78(84(3,4)5)79(85(6,7)8)81-76(77)75-70(87-81)56-55-68-66-50-30-32-52-69(66)86-80(68)75/h13-34,36-46,48-56,83H,9-12,35,47H2,1-8H3
InChIKeyZKSXXRWNBZXLBC-UHFFFAOYSA-N
XLogP21.42
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.60
LogP ≤ 521.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole?
The IUPAC name of 3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole (CID 172861608) is 3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole is CCCCc1cccc(N2C(c3ccccc3)=C(c3ccccc3-c3ccccc3)C(c3c4c(c(C(C)(C)C)c(C(C)(C)C)c3-c3ccccc3)N=c3ccc5c(c3-4)N=c3ccccc3=5)N(c3ccccc3)N2c2ccccc2-c2ccccc2)c1CCCC.
What is the InChIKey of 3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole?
The InChIKey is ZKSXXRWNBZXLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H79N5/c1-9-11-35-58-44-34-54-71(64(58)47-12-10-2)89-82(61-42-24-16-25-43-61)74(67-51-29-28-48-63(67)57-36-18-13-19-37-57)83(88(62-45-26-17-27-46-62)90(89)72-53-33-31-49-65(72)59-38-20-14-21-39-59)77-73(60-40-22-15-23-41-60)78(84(3,4)5)79(85(6,7)8)81-76(77)75-70(87-81)56-55-68-66-50-30-32-52-69(66)86-80(68)75/h13-34,36-46,48-56,83H,9-12,35,47H2,1-8H3.
What are the key properties of 3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole?
3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole has a molecular weight of 1170.60 g/mol, XLogP of 21.42, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-[1-(2,3-dibutylphenyl)-3,6-diphenyl-2,5-bis(2-phenylphenyl)-4H-triazin-4-yl]-2-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 172861608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).