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

C41H27N4+ — CID 123258787

IUPAC11-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
SMILESC1=CC2=[N+](c3ccc(-c4cccnc4)cc3)c3cccc4c5cc6c(cc5n(c34)C2C=C1)c1ccccc1n6-c1ccccc1
InChIInChI=1S/C41H27N4/c1-2-11-29(12-3-1)43-35-15-5-4-13-31(35)33-24-40-34(25-39(33)43)32-14-8-18-38-41(32)45(40)37-17-7-6-16-36(37)44(38)30-21-19-27(20-22-30)28-10-9-23-42-26-28/h1-26,37H/q+1
InChIKeyTYNKCMMUNNIYAG-UHFFFAOYSA-N
MW575.70 g/mol
LogP9.91
Rot. Bonds3

About 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

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 (PubChem CID 123258787) has the molecular formula C41H27N4+ and a molecular weight of 575.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID123258787
Molecular FormulaC41H27N4+
Molecular Weight575.70 g/mol
Exact Mass575.22
IUPAC Name11-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
SMILESC1=CC2=[N+](c3ccc(-c4cccnc4)cc3)c3cccc4c5cc6c(cc5n(c34)C2C=C1)c1ccccc1n6-c1ccccc1
InChIInChI=1S/C41H27N4/c1-2-11-29(12-3-1)43-35-15-5-4-13-31(35)33-24-40-34(25-39(33)43)32-14-8-18-38-41(32)45(40)37-17-7-6-16-36(37)44(38)30-21-19-27(20-22-30)28-10-9-23-42-26-28/h1-26,37H/q+1
InChIKeyTYNKCMMUNNIYAG-UHFFFAOYSA-N
XLogP9.91
TPSA25.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
11-(9,9-dimethylfluoren-2-yl)-22-phenyl-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 123512260
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
3,9-diphenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-3-ylphenyl)carbazole
CID 160711176
5-[3-(4-phenylphenyl)phenyl]-11-pyridin-3-ylindolo[3,2-b]carbazole
CID 140944253
13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene
CID 123209331
9-phenyl-3-[9-(4-pyridin-3-ylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 129074552
15-phenyl-4,9-bis(3-pyridin-3-ylcarbazol-9-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 118137512
5-phenyl-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 142356573
11-(4-phenylphenyl)-12-pyridin-3-ylindolo[2,3-a]carbazole
CID 126731374
3-carbazol-9-yl-9-(3-pyridin-3-ylphenyl)carbazole
CID 126749641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=[N+](c3ccc(-c4cccnc4)cc3)c3cccc4c5cc6c(cc5n(c34)C2C=C1)c1ccccc1n6-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is TYNKCMMUNNIYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N4/c1-2-11-29(12-3-1)43-35-15-5-4-13-31(35)33-24-40-34(25-39(33)43)32-14-8-18-38-41(32)45(40)37-17-7-6-16-36(37)44(38)30-21-19-27(20-22-30)28-10-9-23-42-26-28/h1-26,37H/q+1.
What are the key properties of 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?
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 has a molecular weight of 575.70 g/mol, XLogP of 9.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123258787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).