(4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine

C43H39N — CID 88986200

IUPAC(4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine
SMILESC=CC(=C\c1c2c(c3c(c1C1=CC=CCC1)C1=C4C3=CCC[C@@H]4CC=C1)-c1ccccc1C2)/C1=N\C=C/C/C=C\C=C/C1C
InChIInChI=1S/C43H39N/c1-3-29(43-28(2)16-8-5-4-6-13-25-44-43)26-36-37-27-32-19-11-12-22-33(32)40(37)42-35-24-15-21-30-20-14-23-34(38(30)35)41(42)39(36)31-17-9-7-10-18-31/h3-5,7-9,11-14,16-17,19,22-26,28,30H,1,6,10,15,18,20-21,27H2,2H3/b5-4-,16-8-,25-13-,29-26+,44-43+/t28?,30-/m0/s1
InChIKeyWAIZUMRHRSZOND-RXGTZWSFSA-N
MW569.79 g/mol
LogP11.19
Rot. Bonds4

About (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine

(4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine (PubChem CID 88986200) has the molecular formula C43H39N and a molecular weight of 569.79 g/mol. Its IUPAC name is (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine.

Molecular Properties

Compound Name(4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine
PubChem CID88986200
Molecular FormulaC43H39N
Molecular Weight569.79 g/mol
Exact Mass569.31
IUPAC Name(4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine
SMILESC=CC(=C\c1c2c(c3c(c1C1=CC=CCC1)C1=C4C3=CCC[C@@H]4CC=C1)-c1ccccc1C2)/C1=N\C=C/C/C=C\C=C/C1C
InChIInChI=1S/C43H39N/c1-3-29(43-28(2)16-8-5-4-6-13-25-44-43)26-36-37-27-32-19-11-12-22-33(32)40(37)42-35-24-15-21-30-20-14-23-34(38(30)35)41(42)39(36)31-17-9-7-10-18-31/h3-5,7-9,11-14,16-17,19,22-26,28,30H,1,6,10,15,18,20-21,27H2,2H3/b5-4-,16-8-,25-13-,29-26+,44-43+/t28?,30-/m0/s1
InChIKeyWAIZUMRHRSZOND-RXGTZWSFSA-N
XLogP11.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine?
The IUPAC name of (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine (CID 88986200) is (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine.
What is the SMILES notation for (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine?
The canonical SMILES for (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine is C=CC(=C\c1c2c(c3c(c1C1=CC=CCC1)C1=C4C3=CCC[C@@H]4CC=C1)-c1ccccc1C2)/C1=N\C=C/C/C=C\C=C/C1C.
What is the InChIKey of (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine?
The InChIKey is WAIZUMRHRSZOND-RXGTZWSFSA-N. The full InChI is InChI=1S/C43H39N/c1-3-29(43-28(2)16-8-5-4-6-13-25-44-43)26-36-37-27-32-19-11-12-22-33(32)40(37)42-35-24-15-21-30-20-14-23-34(38(30)35)41(42)39(36)31-17-9-7-10-18-31/h3-5,7-9,11-14,16-17,19,22-26,28,30H,1,6,10,15,18,20-21,27H2,2H3/b5-4-,16-8-,25-13-,29-26+,44-43+/t28?,30-/m0/s1.
What are the key properties of (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine?
(4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine has a molecular weight of 569.79 g/mol, XLogP of 11.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z,9Z)-2-[(1E)-1-[(19R)-13-cyclohexa-1,3-dien-1-yl-12-hexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2,4,6,8,11,13,15(23),16-nonaenyl]buta-1,3-dien-2-yl]-3-methyl-3,8-dihydroazecine is sourced from PubChem (CID 88986200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).