3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol

C60H34N10O2S4 — CID 23382133

IUPAC3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol
SMILESOc1c(-c2nc3ccccc3s2)cc2cc(-c3nc4ccccc4s3)ccc2c1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3c(O)c(-c4nc5ccccc5s4)cc4cc(-c5nc6ccccc6s5)ccc34)cc2)cc1
InChIInChI=1S/C60H34N10O2S4/c71-55-43(59-63-47-11-3-7-15-51(47)75-59)31-35-29-33(57-61-45-9-1-5-13-49(45)73-57)17-27-41(35)53(55)69-67-39-23-19-37(20-24-39)65-66-38-21-25-40(26-22-38)68-70-54-42-28-18-34(58-62-46-10-2-6-14-50(46)74-58)30-36(42)32-44(56(54)72)60-64-48-12-4-8-16-52(48)76-60/h1-32,71-72H/b66-65+,69-67+,70-68+
InChIKeyPOWZOKQPZSIYBR-YQFRVVONSA-N
MW1055.27 g/mol
LogP19.76
Rot. Bonds10

About 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol

3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol (PubChem CID 23382133) has the molecular formula C60H34N10O2S4 and a molecular weight of 1055.27 g/mol. Its IUPAC name is 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol.

Molecular Properties

Compound Name3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol
PubChem CID23382133
Molecular FormulaC60H34N10O2S4
Molecular Weight1055.27 g/mol
Exact Mass1054.17
IUPAC Name3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol
SMILESOc1c(-c2nc3ccccc3s2)cc2cc(-c3nc4ccccc4s3)ccc2c1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3c(O)c(-c4nc5ccccc5s4)cc4cc(-c5nc6ccccc6s5)ccc34)cc2)cc1
InChIInChI=1S/C60H34N10O2S4/c71-55-43(59-63-47-11-3-7-15-51(47)75-59)31-35-29-33(57-61-45-9-1-5-13-49(45)73-57)17-27-41(35)53(55)69-67-39-23-19-37(20-24-39)65-66-38-21-25-40(26-22-38)68-70-54-42-28-18-34(58-62-46-10-2-6-14-50(46)74-58)30-36(42)32-44(56(54)72)60-64-48-12-4-8-16-52(48)76-60/h1-32,71-72H/b66-65+,69-67+,70-68+
InChIKeyPOWZOKQPZSIYBR-YQFRVVONSA-N
XLogP19.76
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.27
LogP ≤ 519.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol?
The IUPAC name of 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol (CID 23382133) is 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol.
What is the SMILES notation for 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol?
The canonical SMILES for 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol is Oc1c(-c2nc3ccccc3s2)cc2cc(-c3nc4ccccc4s3)ccc2c1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3c(O)c(-c4nc5ccccc5s4)cc4cc(-c5nc6ccccc6s5)ccc34)cc2)cc1.
What is the InChIKey of 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol?
The InChIKey is POWZOKQPZSIYBR-YQFRVVONSA-N. The full InChI is InChI=1S/C60H34N10O2S4/c71-55-43(59-63-47-11-3-7-15-51(47)75-59)31-35-29-33(57-61-45-9-1-5-13-49(45)73-57)17-27-41(35)53(55)69-67-39-23-19-37(20-24-39)65-66-38-21-25-40(26-22-38)68-70-54-42-28-18-34(58-62-46-10-2-6-14-50(46)74-58)30-36(42)32-44(56(54)72)60-64-48-12-4-8-16-52(48)76-60/h1-32,71-72H/b66-65+,69-67+,70-68+.
What are the key properties of 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol?
3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol has a molecular weight of 1055.27 g/mol, XLogP of 19.76, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol is sourced from PubChem (CID 23382133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).