12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

C47H32N2 — CID 118331088

About 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331088) has the molecular formula C47H32N2 and a molecular weight of 624.79 g/mol. Its IUPAC name is 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• PubChem CID: 118331088
• Molecular Formula: C47H32N2
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.26
• IUPAC Name: 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cccc(-n4c5ccccc5c5ccc6c(cc7c8ccccc8c8ccccc8n76)c54)c3)ccc21
• InChI: InChI=1S/C47H32N2/c1-47(2)40-19-8-5-15-33(40)38-27-30(22-24-41(38)47)29-12-11-13-31(26-29)48-42-20-9-7-18-36(42)37-23-25-44-39(46(37)48)28-45-35-17-4-3-14-32(35)34-16-6-10-21-43(34)49(44)45/h3-28H,1-2H3
• InChIKey: HBWIQUDJMZECSJ-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 9.34 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The IUPAC name of 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (CID 118331088) is 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is CC1(C)c2ccccc2-c2cc(-c3cccc(-n4c5ccccc5c5ccc6c(cc7c8ccccc8c8ccccc8n76)c54)c3)ccc21.

What is the InChIKey of 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The InChIKey is HBWIQUDJMZECSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2/c1-47(2)40-19-8-5-15-33(40)38-27-30(22-24-41(38)47)29-12-11-13-31(26-29)48-42-20-9-7-18-36(42)37-23-25-44-39(46(37)48)28-45-35-17-4-3-14-32(35)34-16-6-10-21-43(34)49(44)45/h3-28H,1-2H3.

What are the key properties of 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene has a molecular weight of 624.79 g/mol, XLogP of 12.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).