7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole

C45H27N5O2S — CID 170267909

IUPAC7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESO=[N+]([O-])c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C45H27N5O2S/c51-50(52)39-21-11-8-18-32(39)34-25-30(45-47-43(28-13-3-1-4-14-28)46-44(48-45)29-15-5-2-6-16-29)23-24-38(34)49-37-20-10-7-17-31(37)35-26-36-33-19-9-12-22-41(33)53-42(36)27-40(35)49/h1-27H
InChIKeyLGJKIJGVTRTBHA-UHFFFAOYSA-N
MW701.81 g/mol
LogP11.91
Rot. Bonds6

About 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole

7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 170267909) has the molecular formula C45H27N5O2S and a molecular weight of 701.81 g/mol. Its IUPAC name is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID170267909
Molecular FormulaC45H27N5O2S
Molecular Weight701.81 g/mol
Exact Mass701.19
IUPAC Name7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESO=[N+]([O-])c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C45H27N5O2S/c51-50(52)39-21-11-8-18-32(39)34-25-30(45-47-43(28-13-3-1-4-14-28)46-44(48-45)29-15-5-2-6-16-29)23-24-38(34)49-37-20-10-7-17-31(37)35-26-36-33-19-9-12-22-41(33)53-42(36)27-40(35)49/h1-27H
InChIKeyLGJKIJGVTRTBHA-UHFFFAOYSA-N
XLogP11.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.81
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-nitrophenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 170267892
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 170267930
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 170267848
9-(2-dibenzothiophen-2-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438015
14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170267918
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621284
11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 149371040
9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232399
7-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 166563520
9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
CID 155232271
7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 146280998
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole (CID 170267909) is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole is O=[N+]([O-])c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is LGJKIJGVTRTBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O2S/c51-50(52)39-21-11-8-18-32(39)34-25-30(45-47-43(28-13-3-1-4-14-28)46-44(48-45)29-15-5-2-6-16-29)23-24-38(34)49-37-20-10-7-17-31(37)35-26-36-33-19-9-12-22-41(33)53-42(36)27-40(35)49/h1-27H.
What are the key properties of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole?
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 701.81 g/mol, XLogP of 11.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 170267909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).