N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide

C63H43N5OS — CID 156643151

About N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide

N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide (PubChem CID 156643151) has the molecular formula C63H43N5OS and a molecular weight of 918.14 g/mol. Its IUPAC name is N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide
• PubChem CID: 156643151
• Molecular Formula: C63H43N5OS
• Molecular Weight: 918.14 g/mol
• Exact Mass: 917.32
• IUPAC Name: N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide
• SMILES: C=C/C=C(C=C)/C(=N/Cc1cccc2oc3ccc(-c4cccc5sc6c(-n7c8ccccc8c8ccccc87)cccc6c45)cc3c12)/N=C(\N)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C63H43N5OS/c1-3-17-39(4-2)63(66-62(64)41-32-34-54-49(37-41)47-23-10-11-26-51(47)67(54)43-19-6-5-7-20-43)65-38-42-18-14-30-57-59(42)50-36-40(33-35-56(50)69-57)44-24-16-31-58-60(44)48-25-15-29-55(61(48)70-58)68-52-27-12-8-21-45(52)46-22-9-13-28-53(46)68/h3-37H,1-2,38H2,(H2,64,65,66)/b39-17+
• InChIKey: UKSQUYPVGWFXFO-HZTVMEOHSA-N
• XLogP: 16.42
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.14
LogP ≤ 5	16.42
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'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide?

The IUPAC name of N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide (CID 156643151) is N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide.

What is the SMILES notation for N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide?

The canonical SMILES for N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide is C=C/C=C(C=C)/C(=N/Cc1cccc2oc3ccc(-c4cccc5sc6c(-n7c8ccccc8c8ccccc87)cccc6c45)cc3c12)/N=C(\N)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.

What is the InChIKey of N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide?

The InChIKey is UKSQUYPVGWFXFO-HZTVMEOHSA-N. The full InChI is InChI=1S/C63H43N5OS/c1-3-17-39(4-2)63(66-62(64)41-32-34-54-49(37-41)47-23-10-11-26-51(47)67(54)43-19-6-5-7-20-43)65-38-42-18-14-30-57-59(42)50-36-40(33-35-56(50)69-57)44-24-16-31-58-60(44)48-25-15-29-55(61(48)70-58)68-52-27-12-8-21-45(52)46-22-9-13-28-53(46)68/h3-37H,1-2,38H2,(H2,64,65,66)/b39-17+.

What are the key properties of N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide?

N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide has a molecular weight of 918.14 g/mol, XLogP of 16.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide is sourced from PubChem (CID 156643151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).