10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene

C29H20N2+2 — CID 3346559

IUPAC10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
SMILESC[n+]1cc2c3ccccc3c3cc(-c4ccccc4)cc4c5ccccc5c(c1)c2[n+]34
InChIInChI=1S/C29H20N2/c1-30-17-25-21-11-5-7-13-23(21)27-15-20(19-9-3-2-4-10-19)16-28-24-14-8-6-12-22(24)26(18-30)29(25)31(27)28/h2-18H,1H3/q+2
InChIKeyYITABZNXSBAWDN-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.97
Rot. Bonds1

About 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene

10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene (PubChem CID 3346559) has the molecular formula C29H20N2+2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene.

Molecular Properties

Compound Name10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
PubChem CID3346559
Molecular FormulaC29H20N2+2
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC Name10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
SMILESC[n+]1cc2c3ccccc3c3cc(-c4ccccc4)cc4c5ccccc5c(c1)c2[n+]34
InChIInChI=1S/C29H20N2/c1-30-17-25-21-11-5-7-13-23(21)27-15-20(19-9-3-2-4-10-19)16-28-24-14-8-6-12-22(24)26(18-30)29(25)31(27)28/h2-18H,1H3/q+2
InChIKeyYITABZNXSBAWDN-UHFFFAOYSA-N
XLogP5.97
TPSA7.98 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene?
The IUPAC name of 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene (CID 3346559) is 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene.
What is the SMILES notation for 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene?
The canonical SMILES for 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene is C[n+]1cc2c3ccccc3c3cc(-c4ccccc4)cc4c5ccccc5c(c1)c2[n+]34.
What is the InChIKey of 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene?
The InChIKey is YITABZNXSBAWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2/c1-30-17-25-21-11-5-7-13-23(21)27-15-20(19-9-3-2-4-10-19)16-28-24-14-8-6-12-22(24)26(18-30)29(25)31(27)28/h2-18H,1H3/q+2.
What are the key properties of 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene?
10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene has a molecular weight of 396.49 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-21-phenyl-10,23-diazoniahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene is sourced from PubChem (CID 3346559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).