ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole

C29H28S2 — CID 144577717

IUPACethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESC/C=C(\C=C/CC)c1ccc2c(c1)sc1c3ccc(-c4ccccc4)cc3sc21.CC
InChIInChI=1S/C27H22S2.C2H6/c1-3-5-9-18(4-2)20-12-14-22-24(16-20)28-27-23-15-13-21(17-25(23)29-26(22)27)19-10-7-6-8-11-19;1-2/h4-17H,3H2,1-2H3;1-2H3/b9-5-,18-4+;
InChIKeyIDMSNVITNAHODT-HUMKDRCYSA-N
MW440.68 g/mol
LogP10.33
Rot. Bonds4

About ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole

ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 144577717) has the molecular formula C29H28S2 and a molecular weight of 440.68 g/mol. Its IUPAC name is ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Nameethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID144577717
Molecular FormulaC29H28S2
Molecular Weight440.68 g/mol
Exact Mass440.16
IUPAC Nameethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESC/C=C(\C=C/CC)c1ccc2c(c1)sc1c3ccc(-c4ccccc4)cc3sc21.CC
InChIInChI=1S/C27H22S2.C2H6/c1-3-5-9-18(4-2)20-12-14-22-24(16-20)28-27-23-15-13-21(17-25(23)29-26(22)27)19-10-7-6-8-11-19;1-2/h4-17H,3H2,1-2H3;1-2H3/b9-5-,18-4+;
InChIKeyIDMSNVITNAHODT-HUMKDRCYSA-N
XLogP10.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenylbenzene
CID 165141604
8-phenyl-21-prop-1-en-2-yl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 143637470
1-[3-(3,5-diphenylphenyl)-5-(4-methylphenyl)phenyl]-3-hepta-2,4-dien-3-yl-5-phenylbenzene
CID 123950143
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
1-nona-2,4,7-trien-3-yl-3-phenylbenzene
CID 123251128
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene
CID 143535661
1-[3-[(2Z,4E,6Z)-nona-2,4,6-trien-5-yl]phenyl]-3-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]phenyl]-5-phenylbenzene
CID 143388720
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 156821317
ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine
CID 145382998

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole (CID 144577717) is ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole is C/C=C(\C=C/CC)c1ccc2c(c1)sc1c3ccc(-c4ccccc4)cc3sc21.CC.
What is the InChIKey of ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is IDMSNVITNAHODT-HUMKDRCYSA-N. The full InChI is InChI=1S/C27H22S2.C2H6/c1-3-5-9-18(4-2)20-12-14-22-24(16-20)28-27-23-15-13-21(17-25(23)29-26(22)27)19-10-7-6-8-11-19;1-2/h4-17H,3H2,1-2H3;1-2H3/b9-5-,18-4+;.
What are the key properties of ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole?
ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 440.68 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 144577717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).