19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene

C46H34N2S — CID 145326937

IUPAC19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
SMILESC=C/C=C(\C)c1cc(C(=C)/C=C\C)cc(-c2cccc(-n3c4ccccc4c4c5c6ccccc6n6c5c(cc43)Sc3ccccc3-6)c2)c1
InChIInChI=1S/C46H34N2S/c1-5-14-29(3)32-24-33(30(4)15-6-2)26-34(25-32)31-16-13-17-35(27-31)47-38-20-9-7-18-36(38)44-41(47)28-43-46-45(44)37-19-8-10-21-39(37)48(46)40-22-11-12-23-42(40)49-43/h5-28H,1,4H2,2-3H3/b15-6-,29-14+
InChIKeyLRIHUJFXVPGWIQ-HNKPEQBYSA-N
MW646.86 g/mol
LogP13.19
Rot. Bonds6

About 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene

19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene (PubChem CID 145326937) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene.

Molecular Properties

Compound Name19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
PubChem CID145326937
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC Name19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
SMILESC=C/C=C(\C)c1cc(C(=C)/C=C\C)cc(-c2cccc(-n3c4ccccc4c4c5c6ccccc6n6c5c(cc43)Sc3ccccc3-6)c2)c1
InChIInChI=1S/C46H34N2S/c1-5-14-29(3)32-24-33(30(4)15-6-2)26-34(25-32)31-16-13-17-35(27-31)47-38-20-9-7-18-36(38)44-41(47)28-43-46-45(44)37-19-8-10-21-39(37)48(46)40-22-11-12-23-42(40)49-43/h5-28H,1,4H2,2-3H3/b15-6-,29-14+
InChIKeyLRIHUJFXVPGWIQ-HNKPEQBYSA-N
XLogP13.19
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene with MolForge

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Related Compounds

19-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene;ethane
CID 145326883
19-methyl-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
CID 145326965
16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene
CID 163928595
9-[3-(4-methylphenyl)phenyl]carbazole;3-[(2E)-penta-2,4-dien-2-yl]-6,9-diphenylcarbazole
CID 144875939
19-(3,5-dipyridin-4-ylphenyl)-12-[4-[6-phenyl-2-(15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaen-19-yl)pyrimidin-4-yl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,20,22,24-dodecaene
CID 129223712
9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 144788000
benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine
CID 142324228
5-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-12-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]indolo[3,2-c]carbazole
CID 129209239
3-penta-2,4-dien-2-yl-6,9-diphenylcarbazole
CID 123470872
18-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 176627532
21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627698
19-[3-[3-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)phenyl]phenyl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 88951349

Frequently Asked Questions

What is the IUPAC name of 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
The IUPAC name of 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene (CID 145326937) is 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene.
What is the SMILES notation for 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
The canonical SMILES for 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene is C=C/C=C(\C)c1cc(C(=C)/C=C\C)cc(-c2cccc(-n3c4ccccc4c4c5c6ccccc6n6c5c(cc43)Sc3ccccc3-6)c2)c1.
What is the InChIKey of 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
The InChIKey is LRIHUJFXVPGWIQ-HNKPEQBYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-5-14-29(3)32-24-33(30(4)15-6-2)26-34(25-32)31-16-13-17-35(27-31)47-38-20-9-7-18-36(38)44-41(47)28-43-46-45(44)37-19-8-10-21-39(37)48(46)40-22-11-12-23-42(40)49-43/h5-28H,1,4H2,2-3H3/b15-6-,29-14+.
What are the key properties of 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene has a molecular weight of 646.86 g/mol, XLogP of 13.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-[3-[(2E)-penta-2,4-dien-2-yl]-5-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene is sourced from PubChem (CID 145326937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).