7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile

C39H25FN2 — CID 138605696

IUPAC7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cccc4c3ccc3c(-c5ccc(F)cc5)nc5ccccc5c34)cc21
InChIInChI=1S/C39H25FN2/c1-39(2)34-20-23(22-41)10-16-29(34)30-17-13-25(21-35(30)39)27-7-5-8-31-28(27)18-19-33-37(31)32-6-3-4-9-36(32)42-38(33)24-11-14-26(40)15-12-24/h3-21H,1-2H3
InChIKeyZRRXFMOPHUQVNT-UHFFFAOYSA-N
MW540.64 g/mol
LogP10.19
Rot. Bonds2

About 7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile

7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 138605696) has the molecular formula C39H25FN2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID138605696
Molecular FormulaC39H25FN2
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC Name7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cccc4c3ccc3c(-c5ccc(F)cc5)nc5ccccc5c34)cc21
InChIInChI=1S/C39H25FN2/c1-39(2)34-20-23(22-41)10-16-29(34)30-17-13-25(21-35(30)39)27-7-5-8-31-28(27)18-19-33-37(31)32-6-3-4-9-36(32)42-38(33)24-11-14-26(40)15-12-24/h3-21H,1-2H3
InChIKeyZRRXFMOPHUQVNT-UHFFFAOYSA-N
XLogP10.19
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[6-(4-fluorophenyl)benzo[k]phenanthridin-8-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 138605612
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-(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-(10-phenanthridin-6-ylanthracen-9-yl)fluorene-2-carbonitrile
CID 90194761
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-[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
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-(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-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
4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile
CID 89027078
7-(7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridin-3-yl)-9,9-diphenylfluorene-2-carbonitrile
CID 134595963
3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile
CID 88588658

Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile (CID 138605696) is 7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cccc4c3ccc3c(-c5ccc(F)cc5)nc5ccccc5c34)cc21.
What is the InChIKey of 7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is ZRRXFMOPHUQVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25FN2/c1-39(2)34-20-23(22-41)10-16-29(34)30-17-13-25(21-35(30)39)27-7-5-8-31-28(27)18-19-33-37(31)32-6-3-4-9-36(32)42-38(33)24-11-14-26(40)15-12-24/h3-21H,1-2H3.
What are the key properties of 7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile?
7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 540.64 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 138605696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).