4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile

C24H16BrN — CID 90306273

IUPAC4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile
SMILESCC1(C)c2cc(Br)cc3ccc4cc(-c5ccc(C#N)cc5)cc1c4c23
InChIInChI=1S/C24H16BrN/c1-24(2)20-11-18(15-5-3-14(13-26)4-6-15)9-16-7-8-17-10-19(25)12-21(24)23(17)22(16)20/h3-12H,1-2H3
InChIKeyDUBVMXIILVOSDW-UHFFFAOYSA-N
MW398.30 g/mol
LogP6.93
Rot. Bonds1

About 4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile

4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile (PubChem CID 90306273) has the molecular formula C24H16BrN and a molecular weight of 398.30 g/mol. Its IUPAC name is 4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile.

Molecular Properties

Compound Name4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile
PubChem CID90306273
Molecular FormulaC24H16BrN
Molecular Weight398.30 g/mol
Exact Mass397.05
IUPAC Name4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile
SMILESCC1(C)c2cc(Br)cc3ccc4cc(-c5ccc(C#N)cc5)cc1c4c23
InChIInChI=1S/C24H16BrN/c1-24(2)20-11-18(15-5-3-14(13-26)4-6-15)9-16-7-8-17-10-19(25)12-21(24)23(17)22(16)20/h3-12H,1-2H3
InChIKeyDUBVMXIILVOSDW-UHFFFAOYSA-N
XLogP6.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile
CID 90307949
4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile
CID 90307925
4-(N-[4-(10-dibenzothiophen-3-yl-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]anilino)benzonitrile
CID 90307966
7-[4-[7-(4-cyanophenyl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 170276569
4-[3-(4-bromophenyl)-5-(4-cyanophenyl)phenyl]benzonitrile
CID 90126936
3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123825194
4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile
CID 121419347
4-[[6-(4-cyano-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-yl]-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)amino]benzonitrile
CID 118547543
2-bromo-9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluorene
CID 66667960
3-bromo-5-(4-methoxyphenyl)benzonitrile
CID 162396130
4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile
CID 59565907
4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile
CID 89027078

Frequently Asked Questions

What is the IUPAC name of 4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile?
The IUPAC name of 4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile (CID 90306273) is 4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile.
What is the SMILES notation for 4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile?
The canonical SMILES for 4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile is CC1(C)c2cc(Br)cc3ccc4cc(-c5ccc(C#N)cc5)cc1c4c23.
What is the InChIKey of 4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile?
The InChIKey is DUBVMXIILVOSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN/c1-24(2)20-11-18(15-5-3-14(13-26)4-6-15)9-16-7-8-17-10-19(25)12-21(24)23(17)22(16)20/h3-12H,1-2H3.
What are the key properties of 4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile?
4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile has a molecular weight of 398.30 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)benzonitrile is sourced from PubChem (CID 90306273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).