7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile

C51H28N2O — CID 129119440

IUPAC7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6oc5c34)ccc1-2
InChIInChI=1S/C51H28N2O/c52-29-30-18-21-36-37-22-19-32(27-45(37)51(44(36)26-30)42-15-7-4-12-34(42)35-13-5-8-16-43(35)51)33-20-23-40-46(28-33)53-49(31-10-2-1-3-11-31)41-25-24-39-38-14-6-9-17-47(38)54-50(39)48(40)41/h1-28H
InChIKeyXXBKFTPPDDKTFY-UHFFFAOYSA-N
MW684.80 g/mol
LogP12.84
Rot. Bonds2

About 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile

7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile (PubChem CID 129119440) has the molecular formula C51H28N2O and a molecular weight of 684.80 g/mol. Its IUPAC name is 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile
PubChem CID129119440
Molecular FormulaC51H28N2O
Molecular Weight684.80 g/mol
Exact Mass684.22
IUPAC Name7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6oc5c34)ccc1-2
InChIInChI=1S/C51H28N2O/c52-29-30-18-21-36-37-22-19-32(27-45(37)51(44(36)26-30)42-15-7-4-12-34(42)35-13-5-8-16-43(35)51)33-20-23-40-46(28-33)53-49(31-10-2-1-3-11-31)41-25-24-39-38-14-6-9-17-47(38)54-50(39)48(40)41/h1-28H
InChIKeyXXBKFTPPDDKTFY-UHFFFAOYSA-N
XLogP12.84
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile with MolForge

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Related Compounds

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
18-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)phenyl]-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-decaene
CID 129119582
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'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 129024136
N-(9,9-diphenylfluoren-2-yl)-N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine
CID 129123886
7-(7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridin-3-yl)-9,9-diphenylfluorene-2-carbonitrile
CID 134595963
14-(4-dibenzofuran-4-ylphenyl)-3-oxa-15,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene;14-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-15,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene;14-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-3-oxa-15,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene;14-(4-triphenylen-2-ylphenyl)-3-oxa-15,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 159851244
N-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129123918
14-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123553
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
14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123550
9-[4-(6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]-3-yl)phenyl]carbazole-3-carbonitrile
CID 162694669

Frequently Asked Questions

What is the IUPAC name of 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The IUPAC name of 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile (CID 129119440) is 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile.
What is the SMILES notation for 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The canonical SMILES for 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6oc5c34)ccc1-2.
What is the InChIKey of 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The InChIKey is XXBKFTPPDDKTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28N2O/c52-29-30-18-21-36-37-22-19-32(27-45(37)51(44(36)26-30)42-15-7-4-12-34(42)35-13-5-8-16-43(35)51)33-20-23-40-46(28-33)53-49(31-10-2-1-3-11-31)41-25-24-39-38-14-6-9-17-47(38)54-50(39)48(40)41/h1-28H.
What are the key properties of 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile?
7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile has a molecular weight of 684.80 g/mol, XLogP of 12.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(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)-9,9'-spirobi[fluorene]-2'-carbonitrile is sourced from PubChem (CID 129119440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).