5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

C51H40N3OP — CID 142351660

About 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 142351660) has the molecular formula C51H40N3OP and a molecular weight of 741.88 g/mol. Its IUPAC name is 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

• Compound Name: 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
• PubChem CID: 142351660
• Molecular Formula: C51H40N3OP
• Molecular Weight: 741.88 g/mol
• Exact Mass: 741.29
• IUPAC Name: 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
• SMILES: C=C/C=C1\C(=C)C(C)(C)c2ccc3c4ccccc4n(-c4cccc(-c5ccc6c(c5)N(c5ccccc5)P(=O)(c5ccccc5)N6c5ccccc5)c4)c3c21
• InChI: InChI=1S/C51H40N3OP/c1-5-18-42-35(2)51(3,4)45-31-30-44-43-27-15-16-28-46(43)52(50(44)49(42)45)40-24-17-19-36(33-40)37-29-32-47-48(34-37)54(39-22-11-7-12-23-39)56(55,41-25-13-8-14-26-41)53(47)38-20-9-6-10-21-38/h5-34H,1-2H2,3-4H3/b42-18+
• InChIKey: HWJDZKDSMBERJJ-HQILZYGMSA-N
• XLogP: 13.68
• TPSA: 28.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.88
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The IUPAC name of 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 142351660) is 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

What is the SMILES notation for 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The canonical SMILES for 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is C=C/C=C1\C(=C)C(C)(C)c2ccc3c4ccccc4n(-c4cccc(-c5ccc6c(c5)N(c5ccccc5)P(=O)(c5ccccc5)N6c5ccccc5)c4)c3c21.

What is the InChIKey of 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The InChIKey is HWJDZKDSMBERJJ-HQILZYGMSA-N. The full InChI is InChI=1S/C51H40N3OP/c1-5-18-42-35(2)51(3,4)45-31-30-44-43-27-15-16-28-46(43)52(50(44)49(42)45)40-24-17-19-36(33-40)37-29-32-47-48(34-37)54(39-22-11-7-12-23-39)56(55,41-25-13-8-14-26-41)53(47)38-20-9-6-10-21-38/h5-34H,1-2H2,3-4H3/b42-18+.

What are the key properties of 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 741.88 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1E)-3,3-dimethyl-2-methylidene-1-prop-2-enylidenecyclopenta[a]carbazol-10-yl]phenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 142351660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).