N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide

C50H38N4 — CID 139342105

About N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide

N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide (PubChem CID 139342105) has the molecular formula C50H38N4 and a molecular weight of 694.88 g/mol. Its IUPAC name is N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide
• PubChem CID: 139342105
• Molecular Formula: C50H38N4
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.31
• IUPAC Name: N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(C/N=C(\N=C(/N)c5ccc6c(ccc7ccccc76)c5)c5ccccc5)cc4)c3cc21
• InChI: InChI=1S/C50H38N4/c1-50(2)44-18-10-8-16-40(44)42-29-43-41-17-9-11-19-46(41)54(47(43)30-45(42)50)37-25-20-32(21-26-37)31-52-49(34-13-4-3-5-14-34)53-48(51)36-24-27-39-35(28-36)23-22-33-12-6-7-15-38(33)39/h3-30H,31H2,1-2H3,(H2,51,52,53)
• InChIKey: SEJBBGBFYYLNCV-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 55.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide?

The IUPAC name of N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide (CID 139342105) is N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide.

What is the SMILES notation for N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide?

The canonical SMILES for N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(C/N=C(\N=C(/N)c5ccc6c(ccc7ccccc76)c5)c5ccccc5)cc4)c3cc21.

What is the InChIKey of N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide?

The InChIKey is SEJBBGBFYYLNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4/c1-50(2)44-18-10-8-16-40(44)42-29-43-41-17-9-11-19-46(41)54(47(43)30-45(42)50)37-25-20-32(21-26-37)31-52-49(34-13-4-3-5-14-34)53-48(51)36-24-27-39-35(28-36)23-22-33-12-6-7-15-38(33)39/h3-30H,31H2,1-2H3,(H2,51,52,53).

What are the key properties of N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide?

N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide has a molecular weight of 694.88 g/mol, XLogP of 11.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide is sourced from PubChem (CID 139342105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).