4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide

C50H40N6 — CID 144573862

About 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide

4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide (PubChem CID 144573862) has the molecular formula C50H40N6 and a molecular weight of 724.91 g/mol. Its IUPAC name is 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide
• PubChem CID: 144573862
• Molecular Formula: C50H40N6
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.33
• IUPAC Name: 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(N(c2ccc(C(/C=C\C)=C/N)cc2)c2ccc(-c3ccc4c(c3)c3cc5c(ccn5-c5ccccc5)cc3n4-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C50H40N6/c1-2-9-39(33-51)35-16-23-43(24-17-35)55(44-25-18-36(19-26-44)50(52)53)42-21-14-34(15-22-42)37-20-27-47-45(30-37)46-32-48-38(28-29-54(48)40-10-5-3-6-11-40)31-49(46)56(47)41-12-7-4-8-13-41/h2-33H,51H2,1H3,(H3,52,53)/b9-2-,39-33+
• InChIKey: XIGOIIABDUNJLA-VCHDJVRVSA-N
• XLogP: 12.02
• TPSA: 88.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	3
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 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide?

The IUPAC name of 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide (CID 144573862) is 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide.

What is the SMILES notation for 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide?

The canonical SMILES for 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(c2ccc(C(/C=C\C)=C/N)cc2)c2ccc(-c3ccc4c(c3)c3cc5c(ccn5-c5ccccc5)cc3n4-c3ccccc3)cc2)cc1.

What is the InChIKey of 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide?

The InChIKey is XIGOIIABDUNJLA-VCHDJVRVSA-N. The full InChI is InChI=1S/C50H40N6/c1-2-9-39(33-51)35-16-23-43(24-17-35)55(44-25-18-36(19-26-44)50(52)53)42-21-14-34(15-22-42)37-20-27-47-45(30-37)46-32-48-38(28-29-54(48)40-10-5-3-6-11-40)31-49(46)56(47)41-12-7-4-8-13-41/h2-33H,51H2,1H3,(H3,52,53)/b9-2-,39-33+.

What are the key properties of 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide?

4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide has a molecular weight of 724.91 g/mol, XLogP of 12.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide is sourced from PubChem (CID 144573862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).