9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile

C43H28N2 — CID 129183031

About 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile

9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile (PubChem CID 129183031) has the molecular formula C43H28N2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile
• PubChem CID: 129183031
• Molecular Formula: C43H28N2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.23
• IUPAC Name: 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc4c(-c5ccccc5)nc5ccc6ccccc6c5c4c4ccccc34)cc21
• InChI: InChI=1S/C43H28N2/c1-43(2)37-22-26(25-44)16-19-32(37)33-20-17-29(23-38(33)43)35-24-36-40(34-15-9-8-14-31(34)35)41-30-13-7-6-10-27(30)18-21-39(41)45-42(36)28-11-4-3-5-12-28/h3-24H,1-2H3
• InChIKey: UDDWNXVMNMNDCM-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 36.68 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	11.21
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 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile?

The IUPAC name of 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile (CID 129183031) is 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile?

The canonical SMILES for 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc4c(-c5ccccc5)nc5ccc6ccccc6c5c4c4ccccc34)cc21.

What is the InChIKey of 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile?

The InChIKey is UDDWNXVMNMNDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2/c1-43(2)37-22-26(25-44)16-19-32(37)33-20-17-29(23-38(33)43)35-24-36-40(34-15-9-8-14-31(34)35)41-30-13-7-6-10-27(30)18-21-39(41)45-42(36)28-11-4-3-5-12-28/h3-24H,1-2H3.

What are the key properties of 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile?

9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile has a molecular weight of 572.71 g/mol, XLogP of 11.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile is sourced from PubChem (CID 129183031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).