2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole

C30H18S4 — CID 89026486

IUPAC2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole
SMILESC1=CC2=Cc3cc4c(cc3CC2C=C1)SC(=C1Sc2cc3cc5ccccc5cc3cc2S1)S4
InChIInChI=1S/C30H18S4/c1-2-6-18-10-22-14-26-25(13-21(22)9-17(18)5-1)31-29(32-26)30-33-27-15-23-11-19-7-3-4-8-20(19)12-24(23)16-28(27)34-30/h1-11,13-16,20H,12H2
InChIKeyHRMWDQRLFXYWBX-UHFFFAOYSA-N
MW506.74 g/mol
LogP9.90
Rot. Bonds

About 2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole

2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole (PubChem CID 89026486) has the molecular formula C30H18S4 and a molecular weight of 506.74 g/mol. Its IUPAC name is 2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole.

Molecular Properties

Compound Name2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole
PubChem CID89026486
Molecular FormulaC30H18S4
Molecular Weight506.74 g/mol
Exact Mass506.03
IUPAC Name2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole
SMILESC1=CC2=Cc3cc4c(cc3CC2C=C1)SC(=C1Sc2cc3cc5ccccc5cc3cc2S1)S4
InChIInChI=1S/C30H18S4/c1-2-6-18-10-22-14-26-25(13-21(22)9-17(18)5-1)31-29(32-26)30-33-27-15-23-11-19-7-3-4-8-20(19)12-24(23)16-28(27)34-30/h1-11,13-16,20H,12H2
InChIKeyHRMWDQRLFXYWBX-UHFFFAOYSA-N
XLogP9.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole?
The IUPAC name of 2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole (CID 89026486) is 2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole.
What is the SMILES notation for 2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole?
The canonical SMILES for 2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole is C1=CC2=Cc3cc4c(cc3CC2C=C1)SC(=C1Sc2cc3cc5ccccc5cc3cc2S1)S4.
What is the InChIKey of 2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole?
The InChIKey is HRMWDQRLFXYWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18S4/c1-2-6-18-10-22-14-26-25(13-21(22)9-17(18)5-1)31-29(32-26)30-33-27-15-23-11-19-7-3-4-8-20(19)12-24(23)16-28(27)34-30/h1-11,13-16,20H,12H2.
What are the key properties of 2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole?
2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole has a molecular weight of 506.74 g/mol, XLogP of 9.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9a,10-dihydronaphtho[2,3-f][1,3]benzodithiol-2-ylidene)naphtho[2,3-f][1,3]benzodithiole is sourced from PubChem (CID 89026486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).