(5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene

C52H36S2 — CID 130213972

IUPAC(5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene
SMILESC=C/C=C\C(=C)c1ccccccc(-c2ccc(C(=C)/C=c3\c(=C)sc4cc5ccc6c7ccccc7sc6c5cc34)c3ccccc23)c2ccccc12
InChIInChI=1S/C52H36S2/c1-5-6-17-33(2)37-18-9-7-8-10-19-43(41-22-13-11-20-39(37)41)44-29-28-38(40-21-12-14-23-42(40)44)34(3)30-47-35(4)53-51-31-36-26-27-46-45-24-15-16-25-50(45)54-52(46)48(36)32-49(47)51/h5-32H,1-4H2/b8-7-,9-7-,10-8-,17-6-,18-9+,19-10+,37-18+,39-37+,43-19-,43-41+,47-30+
InChIKeyBLLYUVRVTLKOCD-OBKVDEJKSA-N
MW724.99 g/mol
LogP14.18
Rot. Bonds6

About (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene

(5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene (PubChem CID 130213972) has the molecular formula C52H36S2 and a molecular weight of 724.99 g/mol. Its IUPAC name is (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[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(5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene
PubChem CID130213972
Molecular FormulaC52H36S2
Molecular Weight724.99 g/mol
Exact Mass724.23
IUPAC Name(5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene
SMILESC=C/C=C\C(=C)c1ccccccc(-c2ccc(C(=C)/C=c3\c(=C)sc4cc5ccc6c7ccccc7sc6c5cc34)c3ccccc23)c2ccccc12
InChIInChI=1S/C52H36S2/c1-5-6-17-33(2)37-18-9-7-8-10-19-43(41-22-13-11-20-39(37)41)44-29-28-38(40-21-12-14-23-42(40)44)34(3)30-47-35(4)53-51-31-36-26-27-46-45-24-15-16-25-50(45)54-52(46)48(36)32-49(47)51/h5-32H,1-4H2/b8-7-,9-7-,10-8-,17-6-,18-9+,19-10+,37-18+,39-37+,43-19-,43-41+,47-30+
InChIKeyBLLYUVRVTLKOCD-OBKVDEJKSA-N
XLogP14.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[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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Related Compounds

(6Z)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene
CID 130212689
6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130212932
18-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130212085
20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
CID 130212078
7-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 130214065
6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130213994
18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130212214
7-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;19-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-15,15-dimethyl-3-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene;21-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-18,18-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;7-[7-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]-9,9-dimethylfluoren-2-yl]-3,3-dimethyl-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene;19-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]-9,9-dimethylfluoren-2-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 158665053
N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine
CID 170366048
8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 132594863
N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine
CID 90832971
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CID 146658673

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[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 (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene (CID 130213972) is (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[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 (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[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 (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[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=C\C(=C)c1ccccccc(-c2ccc(C(=C)/C=c3\c(=C)sc4cc5ccc6c7ccccc7sc6c5cc34)c3ccccc23)c2ccccc12.
What is the InChIKey of (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene?
The InChIKey is BLLYUVRVTLKOCD-OBKVDEJKSA-N. The full InChI is InChI=1S/C52H36S2/c1-5-6-17-33(2)37-18-9-7-8-10-19-43(41-22-13-11-20-39(37)41)44-29-28-38(40-21-12-14-23-42(40)44)34(3)30-47-35(4)53-51-31-36-26-27-46-45-24-15-16-25-50(45)54-52(46)48(36)32-49(47)51/h5-32H,1-4H2/b8-7-,9-7-,10-8-,17-6-,18-9+,19-10+,37-18+,39-37+,43-19-,43-41+,47-30+.
What are the key properties of (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene?
(5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[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 724.99 g/mol, XLogP of 14.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[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 130213972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).