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

C42H26N3O+ — CID 123922708

IUPAC20-(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
SMILESC1=CC2=[N+](c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3cccc4c5ccc6oc7ccccc7c6c5n(c34)C2C=C1
InChIInChI=1S/C42H26N3O/c1-4-14-33-28(10-1)29-11-2-5-15-34(29)43(33)26-20-22-27(23-21-26)44-35-16-6-7-17-36(35)45-41-30(13-9-18-37(41)44)31-24-25-39-40(42(31)45)32-12-3-8-19-38(32)46-39/h1-25,36H/q+1
InChIKeyBBUKGNMYLYZOIQ-UHFFFAOYSA-N
MW588.69 g/mol
LogP10.75
Rot. Bonds2

About 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

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 (PubChem CID 123922708) has the molecular formula C42H26N3O+ and a molecular weight of 588.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-(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
PubChem CID123922708
Molecular FormulaC42H26N3O+
Molecular Weight588.69 g/mol
Exact Mass588.21
IUPAC Name20-(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
SMILESC1=CC2=[N+](c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3cccc4c5ccc6oc7ccccc7c6c5n(c34)C2C=C1
InChIInChI=1S/C42H26N3O/c1-4-14-33-28(10-1)29-11-2-5-15-34(29)43(33)26-20-22-27(23-21-26)44-35-16-6-7-17-36(35)45-41-30(13-9-18-37(41)44)31-24-25-39-40(42(31)45)32-12-3-8-19-38(32)46-39/h1-25,36H/q+1
InChIKeyBBUKGNMYLYZOIQ-UHFFFAOYSA-N
XLogP10.75
TPSA26.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

20-(4-carbazol-9-ylphenyl)-4-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(27),16,18,20,22,24-dodecaene
CID 123152266
22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene
CID 123141455
22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene
CID 123920973
11-phenyl-20-(4-pyridin-3-ylphenyl)-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene
CID 123258787
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
15,24-diphenyl-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 126679131
12-dibenzofuran-1-yl-5-phenylindolo[3,2-c]carbazole
CID 167029676
12-phenyl-28-oxa-1,12-diazanonacyclo[17.13.1.02,14.05,13.06,11.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),6,8,10,15,17,19(33),20(32),21(29),22,24,26,30-pentadecaene
CID 146376489
9-[4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]phenyl]carbazole
CID 163638937
9-(17-carbazol-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)carbazole
CID 59147574
15,24-diphenyl-10-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),18,20,22,26-dodecaene
CID 126679108
15-phenyl-11-[4-(6-phenyl-2-pyridinyl)phenyl]-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 129141905

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=[N+](c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3cccc4c5ccc6oc7ccccc7c6c5n(c34)C2C=C1.
What is the InChIKey of 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?
The InChIKey is BBUKGNMYLYZOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N3O/c1-4-14-33-28(10-1)29-11-2-5-15-34(29)43(33)26-20-22-27(23-21-26)44-35-16-6-7-17-36(35)45-41-30(13-9-18-37(41)44)31-24-25-39-40(42(31)45)32-12-3-8-19-38(32)46-39/h1-25,36H/q+1.
What are the key properties of 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?
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 has a molecular weight of 588.69 g/mol, XLogP of 10.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123922708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).