12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole

C49H28F3N3S2 — CID 146393960

IUPAC12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole
SMILESCc1cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H28F3N3S2/c1-27-22-28(24-29(23-27)49(50,51)52)36-25-44(55-38-15-7-3-11-31(38)33-19-21-43-46(48(33)55)35-13-5-9-17-41(35)57-43)53-26-39(36)54-37-14-6-2-10-30(37)32-18-20-42-45(47(32)54)34-12-4-8-16-40(34)56-42/h2-26H,1H3
InChIKeyIWPPCBVJYKFCIQ-UHFFFAOYSA-N
MW779.91 g/mol
LogP15.01
Rot. Bonds3

About 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole

12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 146393960) has the molecular formula C49H28F3N3S2 and a molecular weight of 779.91 g/mol. Its IUPAC name is 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID146393960
Molecular FormulaC49H28F3N3S2
Molecular Weight779.91 g/mol
Exact Mass779.17
IUPAC Name12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole
SMILESCc1cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H28F3N3S2/c1-27-22-28(24-29(23-27)49(50,51)52)36-25-44(55-38-15-7-3-11-31(38)33-19-21-43-46(48(33)55)35-13-5-9-17-41(35)57-43)53-26-39(36)54-37-14-6-2-10-30(37)32-18-20-42-45(47(32)54)34-12-4-8-16-40(34)56-42/h2-26H,1H3
InChIKeyIWPPCBVJYKFCIQ-UHFFFAOYSA-N
XLogP15.01
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.91
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole (CID 146393960) is 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole is Cc1cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1.
What is the InChIKey of 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is IWPPCBVJYKFCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28F3N3S2/c1-27-22-28(24-29(23-27)49(50,51)52)36-25-44(55-38-15-7-3-11-31(38)33-19-21-43-46(48(33)55)35-13-5-9-17-41(35)57-43)53-26-39(36)54-37-14-6-2-10-30(37)32-18-20-42-45(47(32)54)34-12-4-8-16-40(34)56-42/h2-26H,1H3.
What are the key properties of 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole?
12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 779.91 g/mol, XLogP of 15.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 146393960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).