2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole

C62H36N10S — CID 150074736

IUPAC2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)nc(-n3c4ccccc4c4ccncc43)c2-n2c3ccccc3c3ccncc32)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C62H36N10S/c1-2-18-46(62-67-47-19-7-12-24-56(47)73-62)45(17-1)57-58(69-48-20-8-3-13-37(48)41-25-29-63-33-52(41)69)60(71-50-22-10-5-15-39(50)43-27-31-65-35-54(43)71)68-61(72-51-23-11-6-16-40(51)44-28-32-66-36-55(44)72)59(57)70-49-21-9-4-14-38(49)42-26-30-64-34-53(42)70/h1-36H
InChIKeyDQADOBQBKSYBDA-UHFFFAOYSA-N
MW953.11 g/mol
LogP14.99
Rot. Bonds6

About 2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole

2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole (PubChem CID 150074736) has the molecular formula C62H36N10S and a molecular weight of 953.11 g/mol. Its IUPAC name is 2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole
PubChem CID150074736
Molecular FormulaC62H36N10S
Molecular Weight953.11 g/mol
Exact Mass952.28
IUPAC Name2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)nc(-n3c4ccccc4c4ccncc43)c2-n2c3ccccc3c3ccncc32)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C62H36N10S/c1-2-18-46(62-67-47-19-7-12-24-56(47)73-62)45(17-1)57-58(69-48-20-8-3-13-37(48)41-25-29-63-33-52(41)69)60(71-50-22-10-5-15-39(50)43-27-31-65-35-54(43)71)68-61(72-51-23-11-6-16-40(51)44-28-32-66-36-55(44)72)59(57)70-49-21-9-4-14-38(49)42-26-30-64-34-53(42)70/h1-36H
InChIKeyDQADOBQBKSYBDA-UHFFFAOYSA-N
XLogP14.99
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.11
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole (CID 150074736) is 2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole is c1ccc(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccncc43)nc(-n3c4ccccc4c4ccncc43)c2-n2c3ccccc3c3ccncc32)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole?
The InChIKey is DQADOBQBKSYBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N10S/c1-2-18-46(62-67-47-19-7-12-24-56(47)73-62)45(17-1)57-58(69-48-20-8-3-13-37(48)41-25-29-63-33-52(41)69)60(71-50-22-10-5-15-39(50)43-27-31-65-35-54(43)71)68-61(72-51-23-11-6-16-40(51)44-28-32-66-36-55(44)72)59(57)70-49-21-9-4-14-38(49)42-26-30-64-34-53(42)70/h1-36H.
What are the key properties of 2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole?
2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole has a molecular weight of 953.11 g/mol, XLogP of 14.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)-4-pyridinyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 150074736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).