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

C57H36N2 — CID 129183053

IUPAC9,9-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
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3c4ccccc4c(-c4cc5c(-c6ccccc6)nc6cc7ccccc7cc6c5c5ccccc45)c4ccccc34)cc21
InChIInChI=1S/C57H36N2/c1-57(2)50-28-34(33-58)24-26-40(50)41-27-25-38(30-51(41)57)53-43-20-10-12-22-45(43)54(46-23-13-11-21-44(46)53)47-32-49-55(42-19-9-8-18-39(42)47)48-29-36-16-6-7-17-37(36)31-52(48)59-56(49)35-14-4-3-5-15-35/h3-32H,1-2H3
InChIKeyVLACZIJTIOQTDS-UHFFFAOYSA-N
MW748.93 g/mol
LogP15.18
Rot. Bonds3

About 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

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 (PubChem CID 129183053) has the molecular formula C57H36N2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-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
PubChem CID129183053
Molecular FormulaC57H36N2
Molecular Weight748.93 g/mol
Exact Mass748.29
IUPAC Name9,9-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
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3c4ccccc4c(-c4cc5c(-c6ccccc6)nc6cc7ccccc7cc6c5c5ccccc45)c4ccccc34)cc21
InChIInChI=1S/C57H36N2/c1-57(2)50-28-34(33-58)24-26-40(50)41-27-25-38(30-51(41)57)53-43-20-10-12-22-45(43)54(46-23-13-11-21-44(46)53)47-32-49-55(42-19-9-8-18-39(42)47)48-29-36-16-6-7-17-37(36)31-52(48)59-56(49)35-14-4-3-5-15-35/h3-32H,1-2H3
InChIKeyVLACZIJTIOQTDS-UHFFFAOYSA-N
XLogP15.18
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 515.18
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-[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 with MolForge

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Related Compounds

9-phenyl-6-[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]carbazole-3-carbonitrile
CID 129176292
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
7-[6-(4-fluorophenyl)benzo[k]phenanthridin-8-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 138605612
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
9,9-dimethyl-7-(10-phenanthridin-6-ylanthracen-9-yl)fluorene-2-carbonitrile
CID 90194761
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
7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 138605696
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
9,9-diphenyl-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 129183030
9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-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-undecaene
CID 129176316
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3c4ccccc4c(-c4cc5c(-c6ccccc6)nc6cc7ccccc7cc6c5c5ccccc45)c4ccccc34)cc21.
What is the InChIKey of 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?
The InChIKey is VLACZIJTIOQTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2/c1-57(2)50-28-34(33-58)24-26-40(50)41-27-25-38(30-51(41)57)53-43-20-10-12-22-45(43)54(46-23-13-11-21-44(46)53)47-32-49-55(42-19-9-8-18-39(42)47)48-29-36-16-6-7-17-37(36)31-52(48)59-56(49)35-14-4-3-5-15-35/h3-32H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 748.93 g/mol, XLogP of 15.18, 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-[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 is sourced from PubChem (CID 129183053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).