(2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine

C48H37NO2 — CID 118860588

IUPAC(2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine
SMILESC=C1/C=C\C=C/N(c2ccccc2)c2cccc(-c3cccc4c3-c3ccc(C5C=CC=CC5)cc3Oc3ccccc3C3=CC=CCC3O4)c21
InChIInChI=1S/C48H37NO2/c1-33-16-12-13-31-49(36-19-6-3-7-20-36)42-25-14-23-39(47(33)42)40-24-15-28-45-48(40)41-30-29-35(34-17-4-2-5-18-34)32-46(41)51-44-27-11-9-22-38(44)37-21-8-10-26-43(37)50-45/h2-17,19-25,27-32,34,43H,1,18,26H2/b16-12-,31-13-
InChIKeyKMCVJSYGORLXJQ-IBTMIZMQSA-N
MW659.83 g/mol
LogP12.75
Rot. Bonds3

About (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine

(2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine (PubChem CID 118860588) has the molecular formula C48H37NO2 and a molecular weight of 659.83 g/mol. Its IUPAC name is (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine.

Molecular Properties

Compound Name(2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine
PubChem CID118860588
Molecular FormulaC48H37NO2
Molecular Weight659.83 g/mol
Exact Mass659.28
IUPAC Name(2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine
SMILESC=C1/C=C\C=C/N(c2ccccc2)c2cccc(-c3cccc4c3-c3ccc(C5C=CC=CC5)cc3Oc3ccccc3C3=CC=CCC3O4)c21
InChIInChI=1S/C48H37NO2/c1-33-16-12-13-31-49(36-19-6-3-7-20-36)42-25-14-23-39(47(33)42)40-24-15-28-45-48(40)41-30-29-35(34-17-4-2-5-18-34)32-46(41)51-44-27-11-9-22-38(44)37-21-8-10-26-43(37)50-45/h2-17,19-25,27-32,34,43H,1,18,26H2/b16-12-,31-13-
InChIKeyKMCVJSYGORLXJQ-IBTMIZMQSA-N
XLogP12.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine?
The IUPAC name of (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine (CID 118860588) is (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine.
What is the SMILES notation for (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine?
The canonical SMILES for (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine is C=C1/C=C\C=C/N(c2ccccc2)c2cccc(-c3cccc4c3-c3ccc(C5C=CC=CC5)cc3Oc3ccccc3C3=CC=CCC3O4)c21.
What is the InChIKey of (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine?
The InChIKey is KMCVJSYGORLXJQ-IBTMIZMQSA-N. The full InChI is InChI=1S/C48H37NO2/c1-33-16-12-13-31-49(36-19-6-3-7-20-36)42-25-14-23-39(47(33)42)40-24-15-28-45-48(40)41-30-29-35(34-17-4-2-5-18-34)32-46(41)51-44-27-11-9-22-38(44)37-21-8-10-26-43(37)50-45/h2-17,19-25,27-32,34,43H,1,18,26H2/b16-12-,31-13-.
What are the key properties of (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine?
(2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine has a molecular weight of 659.83 g/mol, XLogP of 12.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine is sourced from PubChem (CID 118860588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).