1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol

C52H37N3O2 — CID 118581716

About 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol

1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol (PubChem CID 118581716) has the molecular formula C52H37N3O2 and a molecular weight of 735.89 g/mol. Its IUPAC name is 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol.

Molecular Properties

• Compound Name: 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol
• PubChem CID: 118581716
• Molecular Formula: C52H37N3O2
• Molecular Weight: 735.89 g/mol
• Exact Mass: 735.29
• IUPAC Name: 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(O)c4ccc5c(N(c6ccccc6)c6ccccn6)cc(O)c6c7ccccc7c3c4c56)cc21
• InChI: InChI=1S/C52H37N3O2/c1-52(2)41-22-12-11-19-35(41)36-25-24-34(29-42(36)52)54(32-15-5-3-6-16-32)44-31-45(56)40-27-26-39-43(55(33-17-7-4-8-18-33)47-23-13-14-28-53-47)30-46(57)49-38-21-10-9-20-37(38)48(44)51(40)50(39)49/h3-31,56-57H,1-2H3
• InChIKey: WRXJMGWZSRVPDA-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 59.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.89
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol?

The IUPAC name of 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol (CID 118581716) is 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol.

What is the SMILES notation for 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol?

The canonical SMILES for 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(O)c4ccc5c(N(c6ccccc6)c6ccccn6)cc(O)c6c7ccccc7c3c4c56)cc21.

What is the InChIKey of 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol?

The InChIKey is WRXJMGWZSRVPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O2/c1-52(2)41-22-12-11-19-35(41)36-25-24-34(29-42(36)52)54(32-15-5-3-6-16-32)44-31-45(56)40-27-26-39-43(55(33-17-7-4-8-18-33)47-23-13-14-28-53-47)30-46(57)49-38-21-10-9-20-37(38)48(44)51(40)50(39)49/h3-31,56-57H,1-2H3.

What are the key properties of 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol?

1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol has a molecular weight of 735.89 g/mol, XLogP of 13.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(N-(9,9-dimethylfluoren-2-yl)anilino)-6-(N-pyridin-2-ylanilino)benzo[e]pyrene-3,8-diol is sourced from PubChem (CID 118581716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).