12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole

C53H33N3S2 — CID 163984305

IUPAC12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESC#C/C=C\C(=C/C)c1cc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc(-c2ccccc2)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C53H33N3S2/c1-3-5-18-33(4-2)41-31-36(48-52-49(40-25-14-17-28-45(40)58-52)55-53(54-48)35-21-10-7-11-22-35)32-42(34-19-8-6-9-20-34)50(41)56-43-26-15-12-23-37(43)38-29-30-46-47(51(38)56)39-24-13-16-27-44(39)57-46/h1,4-32H,2H3/b18-5-,33-4+
InChIKeyTUYHXRICFXYNAA-QSEMKMGNSA-N
MW776.00 g/mol
LogP14.90
Rot. Bonds6

About 12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole

12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 163984305) has the molecular formula C53H33N3S2 and a molecular weight of 776.00 g/mol. Its IUPAC name is 12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID163984305
Molecular FormulaC53H33N3S2
Molecular Weight776.00 g/mol
Exact Mass775.21
IUPAC Name12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESC#C/C=C\C(=C/C)c1cc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc(-c2ccccc2)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C53H33N3S2/c1-3-5-18-33(4-2)41-31-36(48-52-49(40-25-14-17-28-45(40)58-52)55-53(54-48)35-21-10-7-11-22-35)32-42(34-19-8-6-9-20-34)50(41)56-43-26-15-12-23-37(43)38-29-30-46-47(51(38)56)39-24-13-16-27-44(39)57-46/h1,4-32H,2H3/b18-5-,33-4+
InChIKeyTUYHXRICFXYNAA-QSEMKMGNSA-N
XLogP14.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 166739343
4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280402
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-a]carbazole;12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-a]carbazole;7-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole
CID 165101586
4-[4-(4-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146281216
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224804
4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153301165
8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280738
4-[4-(2-carbazol-9-yl-6-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[4-(3-carbazol-9-yl-5-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[4-(6-carbazol-9-yl-2-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 165109642
4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280712
4-[4-[2-carbazol-9-yl-7-(9H-fluoren-9-yl)-3,6-diphenylcarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 167401762

Frequently Asked Questions

What is the IUPAC name of 12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 163984305) is 12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is C#C/C=C\C(=C/C)c1cc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc(-c2ccccc2)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is TUYHXRICFXYNAA-QSEMKMGNSA-N. The full InChI is InChI=1S/C53H33N3S2/c1-3-5-18-33(4-2)41-31-36(48-52-49(40-25-14-17-28-45(40)58-52)55-53(54-48)35-21-10-7-11-22-35)32-42(34-19-8-6-9-20-34)50(41)56-43-26-15-12-23-37(43)38-29-30-46-47(51(38)56)39-24-13-16-27-44(39)57-46/h1,4-32H,2H3/b18-5-,33-4+.
What are the key properties of 12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 776.00 g/mol, XLogP of 14.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 163984305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).