N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide

C65H51N5OS — CID 156643527

About N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide

N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide (PubChem CID 156643527) has the molecular formula C65H51N5OS and a molecular weight of 950.22 g/mol. Its IUPAC name is N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide.

Molecular Properties

• Compound Name: N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide
• PubChem CID: 156643527
• Molecular Formula: C65H51N5OS
• Molecular Weight: 950.22 g/mol
• Exact Mass: 949.38
• IUPAC Name: N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide
• SMILES: C=C/C=C\c1c(C)c(C)c(/C=C\C=C)n1-c1ccc2c(c1)sc1cccc(-c3ccc4oc(=C)/c(=C(C=C)/C(N)=N/C(=N/Cc5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4c3)c12
• InChI: InChI=1S/C65H51N5OS/c1-7-10-27-55-41(4)42(5)56(28-11-8-2)70(55)48-33-34-52-61(39-48)72-60-30-20-26-50(63(52)60)45-32-36-59-54(37-45)62(43(6)71-59)49(9-3)64(66)68-65(67-40-44-21-14-12-15-22-44)46-31-35-58-53(38-46)51-25-18-19-29-57(51)69(58)47-23-16-13-17-24-47/h7-39H,1-3,6,40H2,4-5H3,(H2,66,67,68)/b27-10-,28-11-,62-49-
• InChIKey: SKSVIGDWKFIOGD-KJWUPUSASA-N
• XLogP: 15.12
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.22
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide?

The IUPAC name of N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide (CID 156643527) is N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide.

What is the SMILES notation for N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide?

The canonical SMILES for N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide is C=C/C=C\c1c(C)c(C)c(/C=C\C=C)n1-c1ccc2c(c1)sc1cccc(-c3ccc4oc(=C)/c(=C(C=C)/C(N)=N/C(=N/Cc5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4c3)c12.

What is the InChIKey of N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide?

The InChIKey is SKSVIGDWKFIOGD-KJWUPUSASA-N. The full InChI is InChI=1S/C65H51N5OS/c1-7-10-27-55-41(4)42(5)56(28-11-8-2)70(55)48-33-34-52-61(39-48)72-60-30-20-26-50(63(52)60)45-32-36-59-54(37-45)62(43(6)71-59)49(9-3)64(66)68-65(67-40-44-21-14-12-15-22-44)46-31-35-58-53(38-46)51-25-18-19-29-57(51)69(58)47-23-16-13-17-24-47/h7-39H,1-3,6,40H2,4-5H3,(H2,66,67,68)/b27-10-,28-11-,62-49-.

What are the key properties of N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide?

N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide has a molecular weight of 950.22 g/mol, XLogP of 15.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E)-1-amino-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzothiophen-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enylidene]-N'-benzyl-9-phenylcarbazole-3-carboximidamide is sourced from PubChem (CID 156643527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).