3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole

C36H22Cl4N8 — CID 139228352

IUPAC3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole
SMILESClc1ccc2c(c1)c1cc(Cl)ccc1n2Cc1cn(-c2ccc(-n3cc(Cn4c5ccc(Cl)cc5c5cc(Cl)ccc54)nn3)cc2)nn1
InChIInChI=1S/C36H22Cl4N8/c37-21-1-9-33-29(13-21)30-14-22(38)2-10-34(30)45(33)17-25-19-47(43-41-25)27-5-7-28(8-6-27)48-20-26(42-44-48)18-46-35-11-3-23(39)15-31(35)32-16-24(40)4-12-36(32)46/h1-16,19-20H,17-18H2
InChIKeySLLDRTQIOAUYKY-UHFFFAOYSA-N
MW708.44 g/mol
LogP9.77
Rot. Bonds6

About 3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole

3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole (PubChem CID 139228352) has the molecular formula C36H22Cl4N8 and a molecular weight of 708.44 g/mol. Its IUPAC name is 3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole.

Molecular Properties

Compound Name3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole
PubChem CID139228352
Molecular FormulaC36H22Cl4N8
Molecular Weight708.44 g/mol
Exact Mass706.07
IUPAC Name3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole
SMILESClc1ccc2c(c1)c1cc(Cl)ccc1n2Cc1cn(-c2ccc(-n3cc(Cn4c5ccc(Cl)cc5c5cc(Cl)ccc54)nn3)cc2)nn1
InChIInChI=1S/C36H22Cl4N8/c37-21-1-9-33-29(13-21)30-14-22(38)2-10-34(30)45(33)17-25-19-47(43-41-25)27-5-7-28(8-6-27)48-20-26(42-44-48)18-46-35-11-3-23(39)15-31(35)32-16-24(40)4-12-36(32)46/h1-16,19-20H,17-18H2
InChIKeySLLDRTQIOAUYKY-UHFFFAOYSA-N
XLogP9.77
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.44
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole?
The IUPAC name of 3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole (CID 139228352) is 3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole.
What is the SMILES notation for 3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole?
The canonical SMILES for 3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole is Clc1ccc2c(c1)c1cc(Cl)ccc1n2Cc1cn(-c2ccc(-n3cc(Cn4c5ccc(Cl)cc5c5cc(Cl)ccc54)nn3)cc2)nn1.
What is the InChIKey of 3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole?
The InChIKey is SLLDRTQIOAUYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22Cl4N8/c37-21-1-9-33-29(13-21)30-14-22(38)2-10-34(30)45(33)17-25-19-47(43-41-25)27-5-7-28(8-6-27)48-20-26(42-44-48)18-46-35-11-3-23(39)15-31(35)32-16-24(40)4-12-36(32)46/h1-16,19-20H,17-18H2.
What are the key properties of 3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole?
3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole has a molecular weight of 708.44 g/mol, XLogP of 9.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-9-[[1-[4-[4-[(3,6-dichlorocarbazol-9-yl)methyl]triazol-1-yl]phenyl]triazol-4-yl]methyl]carbazole is sourced from PubChem (CID 139228352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).