4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine

C28H27NS4 — CID 123286028

IUPAC4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine
SMILESCC(C)C(=CC(C)(C)N)c1ccc2c(=C3SC=CS3)c3ccccc3c(=C3SC=CS3)c2c1
InChIInChI=1S/C28H27NS4/c1-17(2)23(16-28(3,4)29)18-9-10-21-22(15-18)25(27-32-13-14-33-27)20-8-6-5-7-19(20)24(21)26-30-11-12-31-26/h5-17H,29H2,1-4H3
InChIKeyBTNYGAVTVAANSS-UHFFFAOYSA-N
MW505.80 g/mol
LogP7.80
Rot. Bonds3

About 4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine

4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine (PubChem CID 123286028) has the molecular formula C28H27NS4 and a molecular weight of 505.80 g/mol. Its IUPAC name is 4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine.

Molecular Properties

Compound Name4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine
PubChem CID123286028
Molecular FormulaC28H27NS4
Molecular Weight505.80 g/mol
Exact Mass505.10
IUPAC Name4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine
SMILESCC(C)C(=CC(C)(C)N)c1ccc2c(=C3SC=CS3)c3ccccc3c(=C3SC=CS3)c2c1
InChIInChI=1S/C28H27NS4/c1-17(2)23(16-28(3,4)29)18-9-10-21-22(15-18)25(27-32-13-14-33-27)20-8-6-5-7-19(20)24(21)26-30-11-12-31-26/h5-17H,29H2,1-4H3
InChIKeyBTNYGAVTVAANSS-UHFFFAOYSA-N
XLogP7.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.80
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine?
The IUPAC name of 4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine (CID 123286028) is 4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine.
What is the SMILES notation for 4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine?
The canonical SMILES for 4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine is CC(C)C(=CC(C)(C)N)c1ccc2c(=C3SC=CS3)c3ccccc3c(=C3SC=CS3)c2c1.
What is the InChIKey of 4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine?
The InChIKey is BTNYGAVTVAANSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NS4/c1-17(2)23(16-28(3,4)29)18-9-10-21-22(15-18)25(27-32-13-14-33-27)20-8-6-5-7-19(20)24(21)26-30-11-12-31-26/h5-17H,29H2,1-4H3.
What are the key properties of 4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine?
4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine has a molecular weight of 505.80 g/mol, XLogP of 7.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-2,5-dimethylhex-3-en-2-amine is sourced from PubChem (CID 123286028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).