(2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine

C47H36N2S2 — CID 118860699

IUPAC(2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine
SMILESC=C1/C=C\C=C/N(c2ccccc2)c2c1cccc2-c1cccc2c1-c1ccccc1Sc1ccccc1-c1ccc(C3CC=CCN3)cc1S2
InChIInChI=1S/C47H36N2S2/c1-32-15-10-12-30-49(34-16-3-2-4-17-34)47-35(32)20-13-22-39(47)38-21-14-26-44-46(38)40-19-6-8-25-43(40)50-42-24-7-5-18-36(42)37-28-27-33(31-45(37)51-44)41-23-9-11-29-48-41/h2-22,24-28,30-31,41,48H,1,23,29H2/b15-10-,30-12-
InChIKeyWVGLAXNDRNFRRA-KUOYQEJSSA-N
MW692.95 g/mol
LogP13.13
Rot. Bonds3

About (2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine

(2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine (PubChem CID 118860699) has the molecular formula C47H36N2S2 and a molecular weight of 692.95 g/mol. Its IUPAC name is (2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine.

Molecular Properties

Compound Name(2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine
PubChem CID118860699
Molecular FormulaC47H36N2S2
Molecular Weight692.95 g/mol
Exact Mass692.23
IUPAC Name(2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine
SMILESC=C1/C=C\C=C/N(c2ccccc2)c2c1cccc2-c1cccc2c1-c1ccccc1Sc1ccccc1-c1ccc(C3CC=CCN3)cc1S2
InChIInChI=1S/C47H36N2S2/c1-32-15-10-12-30-49(34-16-3-2-4-17-34)47-35(32)20-13-22-39(47)38-21-14-26-44-46(38)40-19-6-8-25-43(40)50-42-24-7-5-18-36(42)37-28-27-33(31-45(37)51-44)41-23-9-11-29-48-41/h2-22,24-28,30-31,41,48H,1,23,29H2/b15-10-,30-12-
InChIKeyWVGLAXNDRNFRRA-KUOYQEJSSA-N
XLogP13.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 513.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine?
The IUPAC name of (2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine (CID 118860699) is (2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine.
What is the SMILES notation for (2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine?
The canonical SMILES for (2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine is C=C1/C=C\C=C/N(c2ccccc2)c2c1cccc2-c1cccc2c1-c1ccccc1Sc1ccccc1-c1ccc(C3CC=CCN3)cc1S2.
What is the InChIKey of (2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine?
The InChIKey is WVGLAXNDRNFRRA-KUOYQEJSSA-N. The full InChI is InChI=1S/C47H36N2S2/c1-32-15-10-12-30-49(34-16-3-2-4-17-34)47-35(32)20-13-22-39(47)38-21-14-26-44-46(38)40-19-6-8-25-43(40)50-42-24-7-5-18-36(42)37-28-27-33(31-45(37)51-44)41-23-9-11-29-48-41/h2-22,24-28,30-31,41,48H,1,23,29H2/b15-10-,30-12-.
What are the key properties of (2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine?
(2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine has a molecular weight of 692.95 g/mol, XLogP of 13.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine is sourced from PubChem (CID 118860699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).