2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole

C74H44N10S — CID 139533360

IUPAC2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c3-n3c4ccccc4c4cnccc43)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C74H44N10S/c1-3-17-45(18-4-1)57-39-47(40-58(79-57)46-19-5-2-6-20-46)68-69(74-80-56-25-11-16-30-67(56)85-74)71(82-60-27-13-8-22-49(60)53-42-76-36-32-64(53)82)73(84-62-29-15-10-24-51(62)55-44-78-38-34-66(55)84)72(83-61-28-14-9-23-50(61)54-43-77-37-33-65(54)83)70(68)81-59-26-12-7-21-48(59)52-41-75-35-31-63(52)81/h1-44H
InChIKeyFBTSHESRJDMSRM-UHFFFAOYSA-N
MW1105.30 g/mol
LogP18.33
Rot. Bonds8

About 2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole

2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole (PubChem CID 139533360) has the molecular formula C74H44N10S and a molecular weight of 1105.30 g/mol. Its IUPAC name is 2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole
PubChem CID139533360
Molecular FormulaC74H44N10S
Molecular Weight1105.30 g/mol
Exact Mass1104.35
IUPAC Name2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c3-n3c4ccccc4c4cnccc43)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C74H44N10S/c1-3-17-45(18-4-1)57-39-47(40-58(79-57)46-19-5-2-6-20-46)68-69(74-80-56-25-11-16-30-67(56)85-74)71(82-60-27-13-8-22-49(60)53-42-76-36-32-64(53)82)73(84-62-29-15-10-24-51(62)55-44-78-38-34-66(55)84)72(83-61-28-14-9-23-50(61)54-43-77-37-33-65(54)83)70(68)81-59-26-12-7-21-48(59)52-41-75-35-31-63(52)81/h1-44H
InChIKeyFBTSHESRJDMSRM-UHFFFAOYSA-N
XLogP18.33
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.30
LogP ≤ 518.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole (CID 139533360) is 2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2cc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c3-n3c4ccccc4c4cnccc43)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole?
The InChIKey is FBTSHESRJDMSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44N10S/c1-3-17-45(18-4-1)57-39-47(40-58(79-57)46-19-5-2-6-20-46)68-69(74-80-56-25-11-16-30-67(56)85-74)71(82-60-27-13-8-22-49(60)53-42-76-36-32-64(53)82)73(84-62-29-15-10-24-51(62)55-44-78-38-34-66(55)84)72(83-61-28-14-9-23-50(61)54-43-77-37-33-65(54)83)70(68)81-59-26-12-7-21-48(59)52-41-75-35-31-63(52)81/h1-44H.
What are the key properties of 2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole?
2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole has a molecular weight of 1105.30 g/mol, XLogP of 18.33, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139533360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).