9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine

C38H24N4S — CID 164778218

IUPAC9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)CSc1nc3cc(-n4c5ccccc5c5ccccc54)ccc3n1-2
InChIInChI=1S/C38H24N4S/c1-5-13-33-27(9-1)28-10-2-6-14-34(28)40(33)25-17-19-32-24(21-25)23-43-38-39-31-22-26(18-20-37(31)42(32)38)41-35-15-7-3-11-29(35)30-12-4-8-16-36(30)41/h1-22H,23H2/i1D,2D,5D,6D,9D,10D,13D,14D
InChIKeyGHSMWCRBLUBZMX-RBOPXIESSA-N
MW576.75 g/mol
LogP9.83
Rot. Bonds2

About 9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine

9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine (PubChem CID 164778218) has the molecular formula C38H24N4S and a molecular weight of 576.75 g/mol. Its IUPAC name is 9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine.

Molecular Properties

Compound Name9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine
PubChem CID164778218
Molecular FormulaC38H24N4S
Molecular Weight576.75 g/mol
Exact Mass576.22
IUPAC Name9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)CSc1nc3cc(-n4c5ccccc5c5ccccc54)ccc3n1-2
InChIInChI=1S/C38H24N4S/c1-5-13-33-27(9-1)28-10-2-6-14-34(28)40(33)25-17-19-32-24(21-25)23-43-38-39-31-22-26(18-20-37(31)42(32)38)41-35-15-7-3-11-29(35)30-12-4-8-16-36(30)41/h1-22H,23H2/i1D,2D,5D,6D,9D,10D,13D,14D
InChIKeyGHSMWCRBLUBZMX-RBOPXIESSA-N
XLogP9.83
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylstannane
CID 162500251
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517489
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517729
1,2,3,4-tetradeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517488
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517762
1,2,3,4-tetradeuterio-9-[9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517700
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-(4-deuteriophenyl)phenyl]carbazol-2-yl]carbazole
CID 170517578
1,2,3,4-tetradeuterio-9-[9-[3-(2,4,6-trideuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517583
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole
CID 176640465
1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazol-3-yl]carbazole
CID 170517744
1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole
CID 170517831
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]carbazole
CID 176640480

Frequently Asked Questions

What is the IUPAC name of 9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine?
The IUPAC name of 9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine (CID 164778218) is 9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine.
What is the SMILES notation for 9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine?
The canonical SMILES for 9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)CSc1nc3cc(-n4c5ccccc5c5ccccc54)ccc3n1-2.
What is the InChIKey of 9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine?
The InChIKey is GHSMWCRBLUBZMX-RBOPXIESSA-N. The full InChI is InChI=1S/C38H24N4S/c1-5-13-33-27(9-1)28-10-2-6-14-34(28)40(33)25-17-19-32-24(21-25)23-43-38-39-31-22-26(18-20-37(31)42(32)38)41-35-15-7-3-11-29(35)30-12-4-8-16-36(30)41/h1-22H,23H2/i1D,2D,5D,6D,9D,10D,13D,14D.
What are the key properties of 9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine?
9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine has a molecular weight of 576.75 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine is sourced from PubChem (CID 164778218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).