(7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene

C32H26OS — CID 130213781

IUPAC(7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene
SMILESC=C(/C=c1\c(=C)sc2cc3c(ccc4c5ccccc5oc34)cc12)C1=CC(C)=C(/C=C\C)CC1
InChIInChI=1S/C32H26OS/c1-5-8-22-11-12-23(15-19(22)2)20(3)16-27-21(4)34-31-18-28-24(17-29(27)31)13-14-26-25-9-6-7-10-30(25)33-32(26)28/h5-10,13-18H,3-4,11-12H2,1-2H3/b8-5-,27-16+
InChIKeyAYESVKPMFULONZ-ZKGCZHBLSA-N
MW458.63 g/mol
LogP8.31
Rot. Bonds3

About (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene

(7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene (PubChem CID 130213781) has the molecular formula C32H26OS and a molecular weight of 458.63 g/mol. Its IUPAC name is (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene.

Molecular Properties

Compound Name(7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene
PubChem CID130213781
Molecular FormulaC32H26OS
Molecular Weight458.63 g/mol
Exact Mass458.17
IUPAC Name(7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene
SMILESC=C(/C=c1\c(=C)sc2cc3c(ccc4c5ccccc5oc34)cc12)C1=CC(C)=C(/C=C\C)CC1
InChIInChI=1S/C32H26OS/c1-5-8-22-11-12-23(15-19(22)2)20(3)16-27-21(4)34-31-18-28-24(17-29(27)31)13-14-26-25-9-6-7-10-30(25)33-32(26)28/h5-10,13-18H,3-4,11-12H2,1-2H3/b8-5-,27-16+
InChIKeyAYESVKPMFULONZ-ZKGCZHBLSA-N
XLogP8.31
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene?
The IUPAC name of (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene (CID 130213781) is (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene.
What is the SMILES notation for (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene?
The canonical SMILES for (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene is C=C(/C=c1\c(=C)sc2cc3c(ccc4c5ccccc5oc34)cc12)C1=CC(C)=C(/C=C\C)CC1.
What is the InChIKey of (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene?
The InChIKey is AYESVKPMFULONZ-ZKGCZHBLSA-N. The full InChI is InChI=1S/C32H26OS/c1-5-8-22-11-12-23(15-19(22)2)20(3)16-27-21(4)34-31-18-28-24(17-29(27)31)13-14-26-25-9-6-7-10-30(25)33-32(26)28/h5-10,13-18H,3-4,11-12H2,1-2H3/b8-5-,27-16+.
What are the key properties of (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene?
(7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene has a molecular weight of 458.63 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-6-methylidene-7-[2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-20-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene is sourced from PubChem (CID 130213781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).