9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile

C49H32N2 — CID 129182853

IUPAC9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cccc(-c4ccc5cc6c(cc5c4)c(-c4ccccc4)nc4cc5ccccc5cc46)c3)cc21
InChIInChI=1S/C49H32N2/c1-49(2)45-21-30(29-50)15-19-40(45)41-20-18-38(27-46(41)49)33-14-8-13-32(22-33)36-16-17-37-24-42-43-25-34-11-6-7-12-35(34)28-47(43)51-48(31-9-4-3-5-10-31)44(42)26-39(37)23-36/h3-28H,1-2H3
InChIKeyFADUJTHCGWMLJK-UHFFFAOYSA-N
MW648.81 g/mol
LogP12.87
Rot. Bonds3

About 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile

9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile (PubChem CID 129182853) has the molecular formula C49H32N2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile
PubChem CID129182853
Molecular FormulaC49H32N2
Molecular Weight648.81 g/mol
Exact Mass648.26
IUPAC Name9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cccc(-c4ccc5cc6c(cc5c4)c(-c4ccccc4)nc4cc5ccccc5cc46)c3)cc21
InChIInChI=1S/C49H32N2/c1-49(2)45-21-30(29-50)15-19-40(45)41-20-18-38(27-46(41)49)33-14-8-13-32(22-33)36-16-17-37-24-42-43-25-34-11-6-7-12-35(34)28-47(43)51-48(31-9-4-3-5-10-31)44(42)26-39(37)23-36/h3-28H,1-2H3
InChIKeyFADUJTHCGWMLJK-UHFFFAOYSA-N
XLogP12.87
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile with MolForge

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Related Compounds

9,9-dimethyl-7-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]fluorene-2-carbonitrile
CID 129183053
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
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-phenylquinazolin-2-yl)phenyl]fluorene-2-carbonitrile
CID 171421810
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile
CID 171422045
9,9-dimethyl-7-(14-phenyl-3-thia-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)fluorene-2-carbonitrile
CID 129119500
9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile
CID 129119574
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421843
7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171422091
7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 138605696
9,9-dimethyl-7-(10-phenanthridin-6-ylanthracen-9-yl)fluorene-2-carbonitrile
CID 90194761
9,9-dimethyl-2-naphthalen-2-yl-7-[3-(4-phenylphenyl)phenyl]fluorene
CID 59217136

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile?
The IUPAC name of 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile (CID 129182853) is 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile?
The canonical SMILES for 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cccc(-c4ccc5cc6c(cc5c4)c(-c4ccccc4)nc4cc5ccccc5cc46)c3)cc21.
What is the InChIKey of 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile?
The InChIKey is FADUJTHCGWMLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2/c1-49(2)45-21-30(29-50)15-19-40(45)41-20-18-38(27-46(41)49)33-14-8-13-32(22-33)36-16-17-37-24-42-43-25-34-11-6-7-12-35(34)28-47(43)51-48(31-9-4-3-5-10-31)44(42)26-39(37)23-36/h3-28H,1-2H3.
What are the key properties of 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile?
9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile has a molecular weight of 648.81 g/mol, XLogP of 12.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile is sourced from PubChem (CID 129182853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).