2-benzyl-1-tetracen-5-ylisoquinolin-2-ium

C34H24N+ — CID 139739589

IUPAC2-benzyl-1-tetracen-5-ylisoquinolin-2-ium
SMILESc1ccc(C[n+]2ccc3ccccc3c2-c2c3ccccc3cc3cc4ccccc4cc23)cc1
InChIInChI=1S/C34H24N/c1-2-10-24(11-3-1)23-35-19-18-25-12-6-9-17-31(25)34(35)33-30-16-8-7-15-28(30)21-29-20-26-13-4-5-14-27(26)22-32(29)33/h1-22H,23H2/q+1
InChIKeyNFVSULYRKHSZOP-UHFFFAOYSA-N
MW446.57 g/mol
LogP8.30
Rot. Bonds3

About 2-benzyl-1-tetracen-5-ylisoquinolin-2-ium

2-benzyl-1-tetracen-5-ylisoquinolin-2-ium (PubChem CID 139739589) has the molecular formula C34H24N+ and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-benzyl-1-tetracen-5-ylisoquinolin-2-ium.

Molecular Properties

Compound Name2-benzyl-1-tetracen-5-ylisoquinolin-2-ium
PubChem CID139739589
Molecular FormulaC34H24N+
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name2-benzyl-1-tetracen-5-ylisoquinolin-2-ium
SMILESc1ccc(C[n+]2ccc3ccccc3c2-c2c3ccccc3cc3cc4ccccc4cc23)cc1
InChIInChI=1S/C34H24N/c1-2-10-24(11-3-1)23-35-19-18-25-12-6-9-17-31(25)34(35)33-30-16-8-7-15-28(30)21-29-20-26-13-4-5-14-27(26)22-32(29)33/h1-22H,23H2/q+1
InChIKeyNFVSULYRKHSZOP-UHFFFAOYSA-N
XLogP8.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
CID 139739720
2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide
CID 44888161
1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739822
(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone
CID 139739304
2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile
CID 139739956
2-anthracen-9-yl-1-benzylpyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731174
2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium
CID 139740001
2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739719
2-benzyl-1-(4-bromophenyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740623
1-tetracen-5-yltetracene
CID 91610936
2-benzyl-1-decylisoquinolin-2-ium
CID 139739865
2-benzyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740636

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-tetracen-5-ylisoquinolin-2-ium?
The IUPAC name of 2-benzyl-1-tetracen-5-ylisoquinolin-2-ium (CID 139739589) is 2-benzyl-1-tetracen-5-ylisoquinolin-2-ium.
What is the SMILES notation for 2-benzyl-1-tetracen-5-ylisoquinolin-2-ium?
The canonical SMILES for 2-benzyl-1-tetracen-5-ylisoquinolin-2-ium is c1ccc(C[n+]2ccc3ccccc3c2-c2c3ccccc3cc3cc4ccccc4cc23)cc1.
What is the InChIKey of 2-benzyl-1-tetracen-5-ylisoquinolin-2-ium?
The InChIKey is NFVSULYRKHSZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N/c1-2-10-24(11-3-1)23-35-19-18-25-12-6-9-17-31(25)34(35)33-30-16-8-7-15-28(30)21-29-20-26-13-4-5-14-27(26)22-32(29)33/h1-22H,23H2/q+1.
What are the key properties of 2-benzyl-1-tetracen-5-ylisoquinolin-2-ium?
2-benzyl-1-tetracen-5-ylisoquinolin-2-ium has a molecular weight of 446.57 g/mol, XLogP of 8.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-tetracen-5-ylisoquinolin-2-ium is sourced from PubChem (CID 139739589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).