12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole

C88H47N7S3 — CID 130369558

IUPAC12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1cnc2c(c1)ccc1cc(-n3c4cc(-c5ccc6sc7c(ccc8c9ccccc9n(-c9ccc%10cnccc%10c9)c87)c6c5)ccc4c4ccc5c6cc(-c7ccc8c9ccc%10c%11ccccc%11sc%10c9n(-c9cnc%10c(ccc%11cccnc%11%10)c9)c8c7)ccc6sc5c43)ccc12
InChIInChI=1S/C88H47N7S3/c1-3-11-74-62(9-1)66-28-31-70-72-42-50(20-33-78(72)97-87(70)83(66)93(74)58-22-17-57-46-89-38-35-54(57)39-58)52-18-24-63-67-29-32-71-73-43-51(21-34-79(73)98-88(71)84(67)94(75(63)44-52)59-23-26-61-55(40-59)15-13-48-7-5-36-90-80(48)61)53-19-25-64-68-27-30-69-65-10-2-4-12-77(65)96-86(69)85(68)95(76(64)45-53)60-41-56-16-14-49-8-6-37-91-81(49)82(56)92-47-60/h1-47H
InChIKeyZPUXNBRDWISOLO-UHFFFAOYSA-N
MW1298.59 g/mol
LogP24.76
Rot. Bonds5

About 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole

12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 130369558) has the molecular formula C88H47N7S3 and a molecular weight of 1298.59 g/mol. Its IUPAC name is 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID130369558
Molecular FormulaC88H47N7S3
Molecular Weight1298.59 g/mol
Exact Mass1297.31
IUPAC Name12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1cnc2c(c1)ccc1cc(-n3c4cc(-c5ccc6sc7c(ccc8c9ccccc9n(-c9ccc%10cnccc%10c9)c87)c6c5)ccc4c4ccc5c6cc(-c7ccc8c9ccc%10c%11ccccc%11sc%10c9n(-c9cnc%10c(ccc%11cccnc%11%10)c9)c8c7)ccc6sc5c43)ccc12
InChIInChI=1S/C88H47N7S3/c1-3-11-74-62(9-1)66-28-31-70-72-42-50(20-33-78(72)97-87(70)83(66)93(74)58-22-17-57-46-89-38-35-54(57)39-58)52-18-24-63-67-29-32-71-73-43-51(21-34-79(73)98-88(71)84(67)94(75(63)44-52)59-23-26-61-55(40-59)15-13-48-7-5-36-90-80(48)61)53-19-25-64-68-27-30-69-65-10-2-4-12-77(65)96-86(69)85(68)95(76(64)45-53)60-41-56-16-14-49-8-6-37-91-81(49)82(56)92-47-60/h1-47H
InChIKeyZPUXNBRDWISOLO-UHFFFAOYSA-N
XLogP24.76
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.59
LogP ≤ 524.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 130369558) is 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole is c1cnc2c(c1)ccc1cc(-n3c4cc(-c5ccc6sc7c(ccc8c9ccccc9n(-c9ccc%10cnccc%10c9)c87)c6c5)ccc4c4ccc5c6cc(-c7ccc8c9ccc%10c%11ccccc%11sc%10c9n(-c9cnc%10c(ccc%11cccnc%11%10)c9)c8c7)ccc6sc5c43)ccc12.
What is the InChIKey of 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is ZPUXNBRDWISOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H47N7S3/c1-3-11-74-62(9-1)66-28-31-70-72-42-50(20-33-78(72)97-87(70)83(66)93(74)58-22-17-57-46-89-38-35-54(57)39-58)52-18-24-63-67-29-32-71-73-43-51(21-34-79(73)98-88(71)84(67)94(75(63)44-52)59-23-26-61-55(40-59)15-13-48-7-5-36-90-80(48)61)53-19-25-64-68-27-30-69-65-10-2-4-12-77(65)96-86(69)85(68)95(76(64)45-53)60-41-56-16-14-49-8-6-37-91-81(49)82(56)92-47-60/h1-47H.
What are the key properties of 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1298.59 g/mol, XLogP of 24.76, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 130369558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).