2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole

C47H39N5 — CID 166133624

IUPAC2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole
SMILESCC(C)(C)c1c(-c2ccccc2)c2c(c(-c3nnnc(-c4ccccc4)c3-c3ccccc3)c1C(C)(C)C)-c1c3c(ccc1=N2)=c1ccccc1=N3
InChIInChI=1S/C47H39N5/c1-46(2,3)40-35(28-18-10-7-11-19-28)44-38(37-34(49-44)27-26-32-31-24-16-17-25-33(31)48-43(32)37)39(41(40)47(4,5)6)45-36(29-20-12-8-13-21-29)42(50-52-51-45)30-22-14-9-15-23-30/h7-27H,1-6H3
InChIKeySGZIUSPMLSAGAQ-UHFFFAOYSA-N
MW673.86 g/mol
LogP10.62
Rot. Bonds4

About 2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole

2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole (PubChem CID 166133624) has the molecular formula C47H39N5 and a molecular weight of 673.86 g/mol. Its IUPAC name is 2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole
PubChem CID166133624
Molecular FormulaC47H39N5
Molecular Weight673.86 g/mol
Exact Mass673.32
IUPAC Name2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole
SMILESCC(C)(C)c1c(-c2ccccc2)c2c(c(-c3nnnc(-c4ccccc4)c3-c3ccccc3)c1C(C)(C)C)-c1c3c(ccc1=N2)=c1ccccc1=N3
InChIInChI=1S/C47H39N5/c1-46(2,3)40-35(28-18-10-7-11-19-28)44-38(37-34(49-44)27-26-32-31-24-16-17-25-33(31)48-43(32)37)39(41(40)47(4,5)6)45-36(29-20-12-8-13-21-29)42(50-52-51-45)30-22-14-9-15-23-30/h7-27H,1-6H3
InChIKeySGZIUSPMLSAGAQ-UHFFFAOYSA-N
XLogP10.62
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole?
The IUPAC name of 2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole (CID 166133624) is 2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole is CC(C)(C)c1c(-c2ccccc2)c2c(c(-c3nnnc(-c4ccccc4)c3-c3ccccc3)c1C(C)(C)C)-c1c3c(ccc1=N2)=c1ccccc1=N3.
What is the InChIKey of 2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole?
The InChIKey is SGZIUSPMLSAGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N5/c1-46(2,3)40-35(28-18-10-7-11-19-28)44-38(37-34(49-44)27-26-32-31-24-16-17-25-33(31)48-43(32)37)39(41(40)47(4,5)6)45-36(29-20-12-8-13-21-29)42(50-52-51-45)30-22-14-9-15-23-30/h7-27H,1-6H3.
What are the key properties of 2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole?
2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole has a molecular weight of 673.86 g/mol, XLogP of 10.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-1-(5,6-diphenyltriazin-4-yl)-4-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 166133624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).