9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+)

C44H33N3OPt — CID 171752200

About 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+)

9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+) (PubChem CID 171752200) has the molecular formula C44H33N3OPt and a molecular weight of 814.85 g/mol. Its IUPAC name is 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+).

Molecular Properties

• Compound Name: 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+)
• PubChem CID: 171752200
• Molecular Formula: C44H33N3OPt
• Molecular Weight: 814.85 g/mol
• Exact Mass: 814.23
• IUPAC Name: 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+)
• SMILES: CC1(C)c2ccc(-c3[c-]c(N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)ccn4)ccc3)[c-]c2-c2c(O)cccc21.[Pt+2]
• InChI: InChI=1S/C44H33N3O.Pt/c1-44(2)39-25-24-32(29-38(39)43-40(44)22-13-23-41(43)48)31-14-12-21-36(28-31)47(35-19-10-5-11-20-35)42-30-37(26-27-45-42)46(33-15-6-3-7-16-33)34-17-8-4-9-18-34;/h3-27,30,48H,1-2H3;/q-2;+2
• InChIKey: BULBIOOAQDHXQV-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 39.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.85
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+)?

The IUPAC name of 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+) (CID 171752200) is 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+).

What is the SMILES notation for 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+)?

The canonical SMILES for 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+) is CC1(C)c2ccc(-c3[c-]c(N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)ccn4)ccc3)[c-]c2-c2c(O)cccc21.[Pt+2].

What is the InChIKey of 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+)?

The InChIKey is BULBIOOAQDHXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3O.Pt/c1-44(2)39-25-24-32(29-38(39)43-40(44)22-13-23-41(43)48)31-14-12-21-36(28-31)47(35-19-10-5-11-20-35)42-30-37(26-27-45-42)46(33-15-6-3-7-16-33)34-17-8-4-9-18-34;/h3-27,30,48H,1-2H3;/q-2;+2.

What are the key properties of 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+)?

9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+) has a molecular weight of 814.85 g/mol, XLogP of 11.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-6-[3-(N-[4-(N-phenylanilino)-2-pyridinyl]anilino)benzene-2-id-1-yl]-5H-fluoren-5-id-4-ol;platinum(2+) is sourced from PubChem (CID 171752200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).