11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene

C48H31N4+ — CID 123834691

IUPAC11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene
SMILESC1=CC2=[N+](c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc3N3c4cc5c(cc4C(=C1)C23)c1ccccc1n5-c1ccccc1
InChIInChI=1S/C48H31N4/c1-3-14-31(15-4-1)49-40-21-9-7-18-34(40)37-28-33(26-27-42(37)49)51-43-23-11-12-24-44(43)52-47-30-46-38(29-39(47)36-20-13-25-45(51)48(36)52)35-19-8-10-22-41(35)50(46)32-16-5-2-6-17-32/h1-30,48H/q+1
InChIKeyAWEQMJMYORDXBO-UHFFFAOYSA-N
MW663.80 g/mol
LogP11.64
Rot. Bonds3

About 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene

11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene (PubChem CID 123834691) has the molecular formula C48H31N4+ and a molecular weight of 663.80 g/mol. Its IUPAC name is 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene
PubChem CID123834691
Molecular FormulaC48H31N4+
Molecular Weight663.80 g/mol
Exact Mass663.25
IUPAC Name11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene
SMILESC1=CC2=[N+](c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc3N3c4cc5c(cc4C(=C1)C23)c1ccccc1n5-c1ccccc1
InChIInChI=1S/C48H31N4/c1-3-14-31(15-4-1)49-40-21-9-7-18-34(40)37-28-33(26-27-42(37)49)51-43-23-11-12-24-44(43)52-47-30-46-38(29-39(47)36-20-13-25-45(51)48(36)52)35-19-8-10-22-41(35)50(46)32-16-5-2-6-17-32/h1-30,48H/q+1
InChIKeyAWEQMJMYORDXBO-UHFFFAOYSA-N
XLogP11.64
TPSA16.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene with MolForge

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Related Compounds

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CID 123680558
20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene
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4-dibenzothiophen-2-yl-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene
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5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene?
The IUPAC name of 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene (CID 123834691) is 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene.
What is the SMILES notation for 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene?
The canonical SMILES for 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene is C1=CC2=[N+](c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc3N3c4cc5c(cc4C(=C1)C23)c1ccccc1n5-c1ccccc1.
What is the InChIKey of 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene?
The InChIKey is AWEQMJMYORDXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N4/c1-3-14-31(15-4-1)49-40-21-9-7-18-34(40)37-28-33(26-27-42(37)49)51-43-23-11-12-24-44(43)52-47-30-46-38(29-39(47)36-20-13-25-45(51)48(36)52)35-19-8-10-22-41(35)50(46)32-16-5-2-6-17-32/h1-30,48H/q+1.
What are the key properties of 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene?
11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene has a molecular weight of 663.80 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene is sourced from PubChem (CID 123834691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).