5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole

C50H33N3OS — CID 166670281

IUPAC5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESC=C/C=C(\C=C1/Cc2c(cccc2-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)O1)n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C50H33N3OS/c1-2-13-35(52-43-20-9-6-17-40(43)48-45(52)29-28-39-38-16-7-11-23-47(38)55-49(39)48)30-36-31-41-37(18-12-22-46(41)54-36)32-24-26-33(27-25-32)50-51-42-19-8-10-21-44(42)53(50)34-14-4-3-5-15-34/h2-30H,1,31H2/b35-13+,36-30+
InChIKeyVZICJICFCCEEJS-VTOXVWDWSA-N
MW723.90 g/mol
LogP13.38
Rot. Bonds6

About 5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole

5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 166670281) has the molecular formula C50H33N3OS and a molecular weight of 723.90 g/mol. Its IUPAC name is 5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID166670281
Molecular FormulaC50H33N3OS
Molecular Weight723.90 g/mol
Exact Mass723.23
IUPAC Name5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESC=C/C=C(\C=C1/Cc2c(cccc2-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)O1)n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C50H33N3OS/c1-2-13-35(52-43-20-9-6-17-40(43)48-45(52)29-28-39-38-16-7-11-23-47(38)55-49(39)48)30-36-31-41-37(18-12-22-46(41)54-36)32-24-26-33(27-25-32)50-51-42-19-8-10-21-44(42)53(50)34-14-4-3-5-15-34/h2-30H,1,31H2/b35-13+,36-30+
InChIKeyVZICJICFCCEEJS-VTOXVWDWSA-N
XLogP13.38
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.90
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 166670281) is 5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole is C=C/C=C(\C=C1/Cc2c(cccc2-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)O1)n1c2ccccc2c2c3sc4ccccc4c3ccc21.
What is the InChIKey of 5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is VZICJICFCCEEJS-VTOXVWDWSA-N. The full InChI is InChI=1S/C50H33N3OS/c1-2-13-35(52-43-20-9-6-17-40(43)48-45(52)29-28-39-38-16-7-11-23-47(38)55-49(39)48)30-36-31-41-37(18-12-22-46(41)54-36)32-24-26-33(27-25-32)50-51-42-19-8-10-21-44(42)53(50)34-14-4-3-5-15-34/h2-30H,1,31H2/b35-13+,36-30+.
What are the key properties of 5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole?
5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 723.90 g/mol, XLogP of 13.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,2E)-1-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3H-1-benzofuran-2-ylidene]penta-2,4-dien-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 166670281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).