7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene

C49H30S4 — CID 135208579

IUPAC7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
SMILESC=C/C=C\C=C(/C)c1ccc2sc3c(ccc4c5cc(-c6ccc7sc8c(ccc9c%10cc(-c%11ccccc%11)ccc%10sc98)c7c6)ccc5sc43)c2c1
InChIInChI=1S/C49H30S4/c1-3-4-6-9-28(2)30-12-20-42-38(24-30)34-16-17-36-40-26-32(14-22-44(40)52-48(36)46(34)50-42)33-15-23-45-41(27-33)37-19-18-35-39-25-31(29-10-7-5-8-11-29)13-21-43(39)51-47(35)49(37)53-45/h3-27H,1H2,2H3/b6-4-,28-9+
InChIKeyGMWZGWMRCSDCJJ-MJWQHEOZSA-N
MW747.05 g/mol
LogP16.64
Rot. Bonds5

About 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene

7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene (PubChem CID 135208579) has the molecular formula C49H30S4 and a molecular weight of 747.05 g/mol. Its IUPAC name is 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
PubChem CID135208579
Molecular FormulaC49H30S4
Molecular Weight747.05 g/mol
Exact Mass746.12
IUPAC Name7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
SMILESC=C/C=C\C=C(/C)c1ccc2sc3c(ccc4c5cc(-c6ccc7sc8c(ccc9c%10cc(-c%11ccccc%11)ccc%10sc98)c7c6)ccc5sc43)c2c1
InChIInChI=1S/C49H30S4/c1-3-4-6-9-28(2)30-12-20-42-38(24-30)34-16-17-36-40-26-32(14-22-44(40)52-48(36)46(34)50-42)33-15-23-45-41(27-33)37-19-18-35-39-25-31(29-10-7-5-8-11-29)13-21-43(39)51-47(35)49(37)53-45/h3-27H,1H2,2H3/b6-4-,28-9+
InChIKeyGMWZGWMRCSDCJJ-MJWQHEOZSA-N
XLogP16.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.05
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene with MolForge

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2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole
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Frequently Asked Questions

What is the IUPAC name of 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?
The IUPAC name of 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene (CID 135208579) is 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene.
What is the SMILES notation for 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?
The canonical SMILES for 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene is C=C/C=C\C=C(/C)c1ccc2sc3c(ccc4c5cc(-c6ccc7sc8c(ccc9c%10cc(-c%11ccccc%11)ccc%10sc98)c7c6)ccc5sc43)c2c1.
What is the InChIKey of 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?
The InChIKey is GMWZGWMRCSDCJJ-MJWQHEOZSA-N. The full InChI is InChI=1S/C49H30S4/c1-3-4-6-9-28(2)30-12-20-42-38(24-30)34-16-17-36-40-26-32(14-22-44(40)52-48(36)46(34)50-42)33-15-23-45-41(27-33)37-19-18-35-39-25-31(29-10-7-5-8-11-29)13-21-43(39)51-47(35)49(37)53-45/h3-27H,1H2,2H3/b6-4-,28-9+.
What are the key properties of 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?
7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene has a molecular weight of 747.05 g/mol, XLogP of 16.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 135208579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).