2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene

C29H25N4+ — CID 140948189

IUPAC2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene
SMILESCc1ccc2c3c1-c1c(cc(-c4ccccc4)c[n+]1C)C(C)(C)n3c1nc3ccccc3n21
InChIInChI=1S/C29H25N4/c1-18-14-15-24-27-25(18)26-21(16-20(17-31(26)4)19-10-6-5-7-11-19)29(2,3)33(27)28-30-22-12-8-9-13-23(22)32(24)28/h5-17H,1-4H3/q+1
InChIKeyYHRZAMARGNKYIK-UHFFFAOYSA-N
MW429.55 g/mol
LogP6.01
Rot. Bonds1

About 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene

2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene (PubChem CID 140948189) has the molecular formula C29H25N4+ and a molecular weight of 429.55 g/mol. Its IUPAC name is 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene.

Molecular Properties

Compound Name2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene
PubChem CID140948189
Molecular FormulaC29H25N4+
Molecular Weight429.55 g/mol
Exact Mass429.21
IUPAC Name2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene
SMILESCc1ccc2c3c1-c1c(cc(-c4ccccc4)c[n+]1C)C(C)(C)n3c1nc3ccccc3n21
InChIInChI=1S/C29H25N4/c1-18-14-15-24-27-25(18)26-21(16-20(17-31(26)4)19-10-6-5-7-11-19)29(2,3)33(27)28-30-22-12-8-9-13-23(22)32(24)28/h5-17H,1-4H3/q+1
InChIKeyYHRZAMARGNKYIK-UHFFFAOYSA-N
XLogP6.01
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene?
The IUPAC name of 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene (CID 140948189) is 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene.
What is the SMILES notation for 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene?
The canonical SMILES for 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene is Cc1ccc2c3c1-c1c(cc(-c4ccccc4)c[n+]1C)C(C)(C)n3c1nc3ccccc3n21.
What is the InChIKey of 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene?
The InChIKey is YHRZAMARGNKYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N4/c1-18-14-15-24-27-25(18)26-21(16-20(17-31(26)4)19-10-6-5-7-11-19)29(2,3)33(27)28-30-22-12-8-9-13-23(22)32(24)28/h5-17H,1-4H3/q+1.
What are the key properties of 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene?
2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene has a molecular weight of 429.55 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene is sourced from PubChem (CID 140948189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).