20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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

C35H25N4+ — CID 123235167

IUPAC20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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
SMILESC=CC=C(C=C)[N+]1=C2C=CC=C3c4ccc5c6ccccc6n(-c6cccnc6)c5c4N(c4ccccc41)C32
InChIInChI=1S/C35H25N4/c1-3-11-23(4-2)37-30-16-7-8-17-31(30)39-33-26(14-9-18-32(33)37)28-20-19-27-25-13-5-6-15-29(25)38(34(27)35(28)39)24-12-10-21-36-22-24/h3-22,33H,1-2H2/q+1
InChIKeyXWZLQGJZUXBTIH-UHFFFAOYSA-N
MW501.61 g/mol
LogP8.01
Rot. Bonds4

About 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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

20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 123235167) has the molecular formula C35H25N4+ and a molecular weight of 501.61 g/mol. Its IUPAC name is 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 Name20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 CID123235167
Molecular FormulaC35H25N4+
Molecular Weight501.61 g/mol
Exact Mass501.21
IUPAC Name20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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
SMILESC=CC=C(C=C)[N+]1=C2C=CC=C3c4ccc5c6ccccc6n(-c6cccnc6)c5c4N(c4ccccc41)C32
InChIInChI=1S/C35H25N4/c1-3-11-23(4-2)37-30-16-7-8-17-31(30)39-33-26(14-9-18-32(33)37)28-20-19-27-25-13-5-6-15-29(25)38(34(27)35(28)39)24-12-10-21-36-22-24/h3-22,33H,1-2H2/q+1
InChIKeyXWZLQGJZUXBTIH-UHFFFAOYSA-N
XLogP8.01
TPSA24.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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

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
CID 123444324
20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-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 123680558
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
11-(4-phenylphenyl)-12-pyridin-3-ylindolo[2,3-a]carbazole
CID 126731374
14-phenyl-3-pyridin-3-yl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 122465006
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-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene
CID 126699842
9-phenyl-8-(9-phenylcarbazol-1-yl)pyrido[3,4-b]indole
CID 129221348
5-pyridin-3-ylbenzo[b]carbazole
CID 122464099
17-phenyl-3-(4-pyridin-3-ylphenyl)-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),15,19-nonaene
CID 90223476
11-phenyl-12-[2-[2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[2,3-a]carbazole
CID 126652554
9-(3-carbazol-9-ylphenyl)-1-(3,5-dipyridin-3-yltriazol-4-yl)carbazole
CID 121241279

Frequently Asked Questions

What is the IUPAC name of 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 123235167) is 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 C=CC=C(C=C)[N+]1=C2C=CC=C3c4ccc5c6ccccc6n(-c6cccnc6)c5c4N(c4ccccc41)C32.
What is the InChIKey of 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 XWZLQGJZUXBTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N4/c1-3-11-23(4-2)37-30-16-7-8-17-31(30)39-33-26(14-9-18-32(33)37)28-20-19-27-25-13-5-6-15-29(25)38(34(27)35(28)39)24-12-10-21-36-22-24/h3-22,33H,1-2H2/q+1.
What are the key properties of 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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?
20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 501.61 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-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 123235167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).