9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile

C55H34N2O — CID 129119472

About 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile

9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile (PubChem CID 129119472) has the molecular formula C55H34N2O and a molecular weight of 738.89 g/mol. Its IUPAC name is 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile
• PubChem CID: 129119472
• Molecular Formula: C55H34N2O
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.27
• IUPAC Name: 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c7ccccc7oc6c45)c4ccccc34)cc21
• InChI: InChI=1S/C55H34N2O/c1-55(2)46-28-32(31-56)20-23-36(46)37-24-21-34(29-47(37)55)50-39-15-6-8-17-41(39)51(42-18-9-7-16-40(42)50)35-22-25-44-48(30-35)57-53(33-12-4-3-5-13-33)45-27-26-43-38-14-10-11-19-49(38)58-54(43)52(44)45/h3-30H,1-2H3
• InChIKey: PMKLPJGCKJRSDD-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 49.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile?

The IUPAC name of 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile (CID 129119472) is 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile?

The canonical SMILES for 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c7ccccc7oc6c45)c4ccccc34)cc21.

What is the InChIKey of 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile?

The InChIKey is PMKLPJGCKJRSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2O/c1-55(2)46-28-32(31-56)20-23-36(46)37-24-21-34(29-47(37)55)50-39-15-6-8-17-41(39)51(42-18-9-7-16-40(42)50)35-22-25-44-48(30-35)57-53(33-12-4-3-5-13-33)45-27-26-43-38-14-10-11-19-49(38)58-54(43)52(44)45/h3-30H,1-2H3.

What are the key properties of 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile?

9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile has a molecular weight of 738.89 g/mol, XLogP of 14.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile is sourced from PubChem (CID 129119472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).