9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole

C63H48N6 — CID 122212559

IUPAC9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C63H48N6/c1-37-17-23-52-46(29-37)47-30-38(2)18-24-53(47)67(52)58-35-45(63-65-61(43-13-9-7-10-14-43)64-62(66-63)44-15-11-8-12-16-44)36-59(68-54-25-19-39(3)31-48(54)49-32-40(4)20-26-55(49)68)60(58)69-56-27-21-41(5)33-50(56)51-34-42(6)22-28-57(51)69/h7-36H,1-6H3
InChIKeyNNPSETUREXYULF-UHFFFAOYSA-N
MW889.12 g/mol
LogP16.01
Rot. Bonds6

About 9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole

9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole (PubChem CID 122212559) has the molecular formula C63H48N6 and a molecular weight of 889.12 g/mol. Its IUPAC name is 9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole
PubChem CID122212559
Molecular FormulaC63H48N6
Molecular Weight889.12 g/mol
Exact Mass888.39
IUPAC Name9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C63H48N6/c1-37-17-23-52-46(29-37)47-30-38(2)18-24-53(47)67(52)58-35-45(63-65-61(43-13-9-7-10-14-43)64-62(66-63)44-15-11-8-12-16-44)36-59(68-54-25-19-39(3)31-48(54)49-32-40(4)20-26-55(49)68)60(58)69-56-27-21-41(5)33-50(56)51-34-42(6)22-28-57(51)69/h7-36H,1-6H3
InChIKeyNNPSETUREXYULF-UHFFFAOYSA-N
XLogP16.01
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.12
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole?
The IUPAC name of 9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole (CID 122212559) is 9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole.
What is the SMILES notation for 9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole?
The canonical SMILES for 9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21.
What is the InChIKey of 9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole?
The InChIKey is NNPSETUREXYULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48N6/c1-37-17-23-52-46(29-37)47-30-38(2)18-24-53(47)67(52)58-35-45(63-65-61(43-13-9-7-10-14-43)64-62(66-63)44-15-11-8-12-16-44)36-59(68-54-25-19-39(3)31-48(54)49-32-40(4)20-26-55(49)68)60(58)69-56-27-21-41(5)33-50(56)51-34-42(6)22-28-57(51)69/h7-36H,1-6H3.
What are the key properties of 9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole?
9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole has a molecular weight of 889.12 g/mol, XLogP of 16.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 122212559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).