7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene

C52H36S2 — CID 130213977

IUPAC7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene
SMILESC/C=C\C=C(/C)c1c2ccccc2c(-c2ccc(C3=CC=C4Sc5c(ccc6cc7sc8ccccc8c7cc56)C4C3)c3ccccc23)c2ccccc12
InChIInChI=1S/C52H36S2/c1-3-4-13-31(2)50-38-17-7-9-19-40(38)51(41-20-10-8-18-39(41)50)42-26-25-34(35-14-5-6-15-36(35)42)32-23-27-48-45(28-32)43-24-22-33-29-49-46(30-44(33)52(43)54-48)37-16-11-12-21-47(37)53-49/h3-27,29-30,45H,28H2,1-2H3/b4-3-,31-13+
InChIKeyJQTKEBHIBITOSR-IYLMIEELSA-N
MW724.99 g/mol
LogP15.87
Rot. Bonds4

About 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene

7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene (PubChem CID 130213977) has the molecular formula C52H36S2 and a molecular weight of 724.99 g/mol. Its IUPAC name is 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene.

Molecular Properties

Compound Name7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene
PubChem CID130213977
Molecular FormulaC52H36S2
Molecular Weight724.99 g/mol
Exact Mass724.23
IUPAC Name7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene
SMILESC/C=C\C=C(/C)c1c2ccccc2c(-c2ccc(C3=CC=C4Sc5c(ccc6cc7sc8ccccc8c7cc56)C4C3)c3ccccc23)c2ccccc12
InChIInChI=1S/C52H36S2/c1-3-4-13-31(2)50-38-17-7-9-19-40(38)51(41-20-10-8-18-39(41)50)42-26-25-34(35-14-5-6-15-36(35)42)32-23-27-48-45(28-32)43-24-22-33-29-49-46(30-44(33)52(43)54-48)37-16-11-12-21-47(37)53-49/h3-27,29-30,45H,28H2,1-2H3/b4-3-,31-13+
InChIKeyJQTKEBHIBITOSR-IYLMIEELSA-N
XLogP15.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene?
The IUPAC name of 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene (CID 130213977) is 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene.
What is the SMILES notation for 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene?
The canonical SMILES for 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene is C/C=C\C=C(/C)c1c2ccccc2c(-c2ccc(C3=CC=C4Sc5c(ccc6cc7sc8ccccc8c7cc56)C4C3)c3ccccc23)c2ccccc12.
What is the InChIKey of 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene?
The InChIKey is JQTKEBHIBITOSR-IYLMIEELSA-N. The full InChI is InChI=1S/C52H36S2/c1-3-4-13-31(2)50-38-17-7-9-19-40(38)51(41-20-10-8-18-39(41)50)42-26-25-34(35-14-5-6-15-36(35)42)32-23-27-48-45(28-32)43-24-22-33-29-49-46(30-44(33)52(43)54-48)37-16-11-12-21-47(37)53-49/h3-27,29-30,45H,28H2,1-2H3/b4-3-,31-13+.
What are the key properties of 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene?
7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene has a molecular weight of 724.99 g/mol, XLogP of 15.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene is sourced from PubChem (CID 130213977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).