2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole

C97H58N8S6 — CID 155366465

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole
SMILESC=C/C=C\c1nc(-c2ccc(-n3c4ccc(-c5nc6ccc(-c7cc(-c8ccccc8)c8sc(-c9ccc%10c(c9)c9cc(-c%11nc%12ccccc%12s%11)ccc9n%10-c9ccc(-c%10nc%11ccccc%11s%10)cc9)nc8c7)cc6s5)cc4c4cc(-c5nc6cc(-c7ccccc7)c(-c7ccccc7)cc6s5)ccc43)cc2)sc1C
InChIInChI=1S/C97H58N8S6/c1-3-4-24-77-56(2)106-92(98-77)60-29-38-68(39-30-60)104-84-44-35-64(48-74(84)75-49-65(36-45-85(75)104)96-102-81-54-70(57-18-8-5-9-19-57)71(55-90(81)110-96)58-20-10-6-11-21-58)95-101-80-42-33-62(53-89(80)109-95)67-51-72(59-22-12-7-13-23-59)91-82(52-67)103-97(111-91)66-37-46-86-76(50-66)73-47-63(94-100-79-26-15-17-28-88(79)108-94)34-43-83(73)105(86)69-40-31-61(32-41-69)93-99-78-25-14-16-27-87(78)107-93/h3-55H,1H2,2H3/b24-4-
InChIKeyLDAXQKIWRGWLGV-QDPJQKAKSA-N
MW1527.99 g/mol
LogP28.56
Rot. Bonds14

About 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole

2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole (PubChem CID 155366465) has the molecular formula C97H58N8S6 and a molecular weight of 1527.99 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole
PubChem CID155366465
Molecular FormulaC97H58N8S6
Molecular Weight1527.99 g/mol
Exact Mass1526.31
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole
SMILESC=C/C=C\c1nc(-c2ccc(-n3c4ccc(-c5nc6ccc(-c7cc(-c8ccccc8)c8sc(-c9ccc%10c(c9)c9cc(-c%11nc%12ccccc%12s%11)ccc9n%10-c9ccc(-c%10nc%11ccccc%11s%10)cc9)nc8c7)cc6s5)cc4c4cc(-c5nc6cc(-c7ccccc7)c(-c7ccccc7)cc6s5)ccc43)cc2)sc1C
InChIInChI=1S/C97H58N8S6/c1-3-4-24-77-56(2)106-92(98-77)60-29-38-68(39-30-60)104-84-44-35-64(48-74(84)75-49-65(36-45-85(75)104)96-102-81-54-70(57-18-8-5-9-19-57)71(55-90(81)110-96)58-20-10-6-11-21-58)95-101-80-42-33-62(53-89(80)109-95)67-51-72(59-22-12-7-13-23-59)91-82(52-67)103-97(111-91)66-37-46-86-76(50-66)73-47-63(94-100-79-26-15-17-28-88(79)108-94)34-43-83(73)105(86)69-40-31-61(32-41-69)93-99-78-25-14-16-27-87(78)107-93/h3-55H,1H2,2H3/b24-4-
InChIKeyLDAXQKIWRGWLGV-QDPJQKAKSA-N
XLogP28.56
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001527.99
LogP ≤ 528.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole (CID 155366465) is 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole is C=C/C=C\c1nc(-c2ccc(-n3c4ccc(-c5nc6ccc(-c7cc(-c8ccccc8)c8sc(-c9ccc%10c(c9)c9cc(-c%11nc%12ccccc%12s%11)ccc9n%10-c9ccc(-c%10nc%11ccccc%11s%10)cc9)nc8c7)cc6s5)cc4c4cc(-c5nc6cc(-c7ccccc7)c(-c7ccccc7)cc6s5)ccc43)cc2)sc1C.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole?
The InChIKey is LDAXQKIWRGWLGV-QDPJQKAKSA-N. The full InChI is InChI=1S/C97H58N8S6/c1-3-4-24-77-56(2)106-92(98-77)60-29-38-68(39-30-60)104-84-44-35-64(48-74(84)75-49-65(36-45-85(75)104)96-102-81-54-70(57-18-8-5-9-19-57)71(55-90(81)110-96)58-20-10-6-11-21-58)95-101-80-42-33-62(53-89(80)109-95)67-51-72(59-22-12-7-13-23-59)91-82(52-67)103-97(111-91)66-37-46-86-76(50-66)73-47-63(94-100-79-26-15-17-28-88(79)108-94)34-43-83(73)105(86)69-40-31-61(32-41-69)93-99-78-25-14-16-27-87(78)107-93/h3-55H,1H2,2H3/b24-4-.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole?
2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole has a molecular weight of 1527.99 g/mol, XLogP of 28.56, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-5-[2-[9-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]phenyl]-6-(5,6-diphenyl-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazol-6-yl]-7-phenyl-1,3-benzothiazole is sourced from PubChem (CID 155366465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).