4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile

C38H19N6O2S+ — CID 156706467

IUPAC4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3c[n+](-c4ccc(-c5nc6cccc7c8sccc8c(=O)n5c67)cc4)cc4c5ccccc5c(=O)n2c34)cc1
InChIInChI=1S/C38H19N6O2S/c39-18-21-8-10-22(11-9-21)36-41-31-20-42(19-29-25-4-1-2-5-26(25)37(45)44(36)33(29)31)24-14-12-23(13-15-24)35-40-30-7-3-6-27-32(30)43(35)38(46)28-16-17-47-34(27)28/h1-17,19-20H/q+1
InChIKeyBRFXDRPRDNBFAT-UHFFFAOYSA-N
MW623.68 g/mol
LogP6.73
Rot. Bonds3

About 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile

4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile (PubChem CID 156706467) has the molecular formula C38H19N6O2S+ and a molecular weight of 623.68 g/mol. Its IUPAC name is 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile
PubChem CID156706467
Molecular FormulaC38H19N6O2S+
Molecular Weight623.68 g/mol
Exact Mass623.13
IUPAC Name4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3c[n+](-c4ccc(-c5nc6cccc7c8sccc8c(=O)n5c67)cc4)cc4c5ccccc5c(=O)n2c34)cc1
InChIInChI=1S/C38H19N6O2S/c39-18-21-8-10-22(11-9-21)36-41-31-20-42(19-29-25-4-1-2-5-26(25)37(45)44(36)33(29)31)24-14-12-23(13-15-24)35-40-30-7-3-6-27-32(30)43(35)38(46)28-16-17-47-34(27)28/h1-17,19-20H/q+1
InChIKeyBRFXDRPRDNBFAT-UHFFFAOYSA-N
XLogP6.73
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile?
The IUPAC name of 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile (CID 156706467) is 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile.
What is the SMILES notation for 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile?
The canonical SMILES for 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile is N#Cc1ccc(-c2nc3c[n+](-c4ccc(-c5nc6cccc7c8sccc8c(=O)n5c67)cc4)cc4c5ccccc5c(=O)n2c34)cc1.
What is the InChIKey of 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile?
The InChIKey is BRFXDRPRDNBFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N6O2S/c39-18-21-8-10-22(11-9-21)36-41-31-20-42(19-29-25-4-1-2-5-26(25)37(45)44(36)33(29)31)24-14-12-23(13-15-24)35-40-30-7-3-6-27-32(30)43(35)38(46)28-16-17-47-34(27)28/h1-17,19-20H/q+1.
What are the key properties of 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile?
4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile has a molecular weight of 623.68 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-oxo-14-[4-(7-oxo-3-thia-8,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,9,11,13-hexaen-9-yl)phenyl]-9,11-diaza-14-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-10-yl]benzonitrile is sourced from PubChem (CID 156706467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).