4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene

C25H17ClN3+ — CID 170637609

IUPAC4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
SMILESClc1ccc(-n2c[n+]3ccc4c5ccccc5[nH]c4c3c2-c2ccccc2)cc1
InChIInChI=1S/C25H17ClN3/c26-18-10-12-19(13-11-18)29-16-28-15-14-21-20-8-4-5-9-22(20)27-23(21)25(28)24(29)17-6-2-1-3-7-17/h1-16,27H/q+1
InChIKeyZWMUBLPQFMLRRS-UHFFFAOYSA-N
MW394.89 g/mol
LogP6.17
Rot. Bonds2

About 4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene

4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene (PubChem CID 170637609) has the molecular formula C25H17ClN3+ and a molecular weight of 394.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
PubChem CID170637609
Molecular FormulaC25H17ClN3+
Molecular Weight394.89 g/mol
Exact Mass394.11
IUPAC Name4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
SMILESClc1ccc(-n2c[n+]3ccc4c5ccccc5[nH]c4c3c2-c2ccccc2)cc1
InChIInChI=1S/C25H17ClN3/c26-18-10-12-19(13-11-18)29-16-28-15-14-21-20-8-4-5-9-22(20)27-23(21)25(28)24(29)17-6-2-1-3-7-17/h1-16,27H/q+1
InChIKeyZWMUBLPQFMLRRS-UHFFFAOYSA-N
XLogP6.17
TPSA24.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.89
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene?
The IUPAC name of 4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene (CID 170637609) is 4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene.
What is the SMILES notation for 4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene?
The canonical SMILES for 4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene is Clc1ccc(-n2c[n+]3ccc4c5ccccc5[nH]c4c3c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene?
The InChIKey is ZWMUBLPQFMLRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN3/c26-18-10-12-19(13-11-18)29-16-28-15-14-21-20-8-4-5-9-22(20)27-23(21)25(28)24(29)17-6-2-1-3-7-17/h1-16,27H/q+1.
What are the key properties of 4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene?
4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene has a molecular weight of 394.89 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene is sourced from PubChem (CID 170637609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).