4-dibenzofuran-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

C42H26N3O+ — CID 123743119

IUPAC4-dibenzofuran-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
SMILESC1=CC2=[N+](c3ccccc3)c3ccccc3N3c4c(ccc5c6ccccc6n(-c6ccc7oc8ccccc8c7c6)c45)C(=C1)C23
InChIInChI=1S/C42H26N3O/c1-2-11-26(12-3-1)43-35-17-7-8-18-36(35)45-40-30(15-10-19-37(40)43)32-23-22-31-28-13-4-6-16-34(28)44(41(31)42(32)45)27-21-24-39-33(25-27)29-14-5-9-20-38(29)46-39/h1-25,40H/q+1
InChIKeyAIBCACYINATINR-UHFFFAOYSA-N
MW588.69 g/mol
LogP10.45
Rot. Bonds2

About 4-dibenzofuran-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

4-dibenzofuran-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 (PubChem CID 123743119) has the molecular formula C42H26N3O+ and a molecular weight of 588.69 g/mol. Its IUPAC name is 4-dibenzofuran-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.

Molecular Properties

Compound Name4-dibenzofuran-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
PubChem CID123743119
Molecular FormulaC42H26N3O+
Molecular Weight588.69 g/mol
Exact Mass588.21
IUPAC Name4-dibenzofuran-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
SMILESC1=CC2=[N+](c3ccccc3)c3ccccc3N3c4c(ccc5c6ccccc6n(-c6ccc7oc8ccccc8c7c6)c45)C(=C1)C23
InChIInChI=1S/C42H26N3O/c1-2-11-26(12-3-1)43-35-17-7-8-18-36(35)45-40-30(15-10-19-37(40)43)32-23-22-31-28-13-4-6-16-34(28)44(41(31)42(32)45)27-21-24-39-33(25-27)29-14-5-9-20-38(29)46-39/h1-25,40H/q+1
InChIKeyAIBCACYINATINR-UHFFFAOYSA-N
XLogP10.45
TPSA24.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-dibenzofuran-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 with MolForge

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Related Compounds

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CID 121286461
20-(4-carbazol-9-ylphenyl)-10-oxa-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene
CID 123922708
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12-dibenzofuran-2-yl-5-dibenzofuran-4-ylindolo[3,2-c]carbazole
CID 168744285
12-dibenzofuran-2-yl-5-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 163700915
3-dibenzofuran-3-yl-15-phenyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 122465434
2-(4a,9a-dihydrocarbazol-9-yl)-9-carbazol-9-yl-12-dibenzofuran-2-yl-5-phenylindolo[3,2-c]carbazole
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4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene
CID 118330989
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CID 139497007
9-dibenzofuran-2-yl-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134369923
1-(9-dibenzofuran-2-ylcarbazol-1-yl)-2-(2-methylphenyl)-9-phenylcarbazole
CID 90348695

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-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?
The IUPAC name of 4-dibenzofuran-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 (CID 123743119) is 4-dibenzofuran-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.
What is the SMILES notation for 4-dibenzofuran-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?
The canonical SMILES for 4-dibenzofuran-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 is C1=CC2=[N+](c3ccccc3)c3ccccc3N3c4c(ccc5c6ccccc6n(-c6ccc7oc8ccccc8c7c6)c45)C(=C1)C23.
What is the InChIKey of 4-dibenzofuran-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?
The InChIKey is AIBCACYINATINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N3O/c1-2-11-26(12-3-1)43-35-17-7-8-18-36(35)45-40-30(15-10-19-37(40)43)32-23-22-31-28-13-4-6-16-34(28)44(41(31)42(32)45)27-21-24-39-33(25-27)29-14-5-9-20-38(29)46-39/h1-25,40H/q+1.
What are the key properties of 4-dibenzofuran-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?
4-dibenzofuran-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 has a molecular weight of 588.69 g/mol, XLogP of 10.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-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 is sourced from PubChem (CID 123743119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).