N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine

C₄₃H₂₇F₅N₂O — CID 126681147

About N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine

N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine (PubChem CID 126681147) has the molecular formula C₄₃H₂₇F₅N₂O and a molecular weight of 682.69 g/mol. Its IUPAC name is N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine
• PubChem CID: 126681147
• Molecular Formula: C₄₃H₂₇F₅N₂O
• Molecular Weight: 682.69 g/mol
• Exact Mass: 682.20
• IUPAC Name: N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine
• SMILES: CC1(C)c2ccccc2Oc2cc(N(c3ccc4c(c3)c3c5ccccc5ccc3n4-c3ccccc3)c3c(F)c(F)c(F)c(F)c3F)ccc21
• InChI: InChI=1S/C43H27F5N2O/c1-43(2)30-14-8-9-15-34(30)51-35-23-27(17-19-31(35)43)49(42-40(47)38(45)37(44)39(46)41(42)48)26-18-21-32-29(22-26)36-28-13-7-6-10-24(28)16-20-33(36)50(32)25-11-4-3-5-12-25/h3-23H,1-2H3
• InChIKey: ZRVJMWPFDZNJGJ-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.69
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine?

The IUPAC name of N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine (CID 126681147) is N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine.

What is the SMILES notation for N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine?

The canonical SMILES for N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine is CC1(C)c2ccccc2Oc2cc(N(c3ccc4c(c3)c3c5ccccc5ccc3n4-c3ccccc3)c3c(F)c(F)c(F)c(F)c3F)ccc21.

What is the InChIKey of N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine?

The InChIKey is ZRVJMWPFDZNJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27F5N2O/c1-43(2)30-14-8-9-15-34(30)51-35-23-27(17-19-31(35)43)49(42-40(47)38(45)37(44)39(46)41(42)48)26-18-21-32-29(22-26)36-28-13-7-6-10-24(28)16-20-33(36)50(32)25-11-4-3-5-12-25/h3-23H,1-2H3.

What are the key properties of N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine?

N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine has a molecular weight of 682.69 g/mol, XLogP of 12.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylxanthen-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)-7-phenylbenzo[c]carbazol-10-amine is sourced from PubChem (CID 126681147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126681147 — identifiers, structure, computed properties (public domain)

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