CID 164758881

C44H32S7 — CID 164758881

IUPAC—

SMILESS=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3cc(C=C4C(=S)c5ccccc5C4=S)sc23)C(=S)c2ccccc21

InChIInChI=1S/C44H32S7/c45-36-25-11-3-4-12-26(25)37(46)29(36)19-23-20-31-33(43(23)15-7-1-8-16-43)34-41(50-31)42-35(44(34)17-9-2-10-18-44)40-32(51-42)22-24(49-40)21-30-38(47)27-13-5-6-14-28(27)39(30)48/h3-6,11-14,19-22H,1-2,7-10,15-18H2

InChIKeyCUGJVALQDQVFKU-UHFFFAOYSA-N

MW785.21 g/mol

LogP13.46

Rot. Bonds2

About CID 164758881

CID 164758881 (PubChem CID 164758881) has the molecular formula C44H32S7 and a molecular weight of 785.21 g/mol.

Molecular Properties

Compound Name	CID 164758881
PubChem CID	164758881
Molecular Formula	C44H32S7
Molecular Weight	785.21 g/mol
Exact Mass	784.05
IUPAC Name	—
SMILES	S=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3cc(C=C4C(=S)c5ccccc5C4=S)sc23)C(=S)c2ccccc21
InChI	InChI=1S/C44H32S7/c45-36-25-11-3-4-12-26(25)37(46)29(36)19-23-20-31-33(43(23)15-7-1-8-16-43)34-41(50-31)42-35(44(34)17-9-2-10-18-44)40-32(51-42)22-24(49-40)21-30-38(47)27-13-5-6-14-28(27)39(30)48/h3-6,11-14,19-22H,1-2,7-10,15-18H2
InChIKey	CUGJVALQDQVFKU-UHFFFAOYSA-N
XLogP	13.46
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	2
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.21
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 164758881?

The IUPAC name of CID 164758881 (CID 164758881) is not available.

What is the SMILES notation for CID 164758881?

The canonical SMILES for CID 164758881 is S=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3cc(C=C4C(=S)c5ccccc5C4=S)sc23)C(=S)c2ccccc21.

What is the InChIKey of CID 164758881?

The InChIKey is CUGJVALQDQVFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32S7/c45-36-25-11-3-4-12-26(25)37(46)29(36)19-23-20-31-33(43(23)15-7-1-8-16-43)34-41(50-31)42-35(44(34)17-9-2-10-18-44)40-32(51-42)22-24(49-40)21-30-38(47)27-13-5-6-14-28(27)39(30)48/h3-6,11-14,19-22H,1-2,7-10,15-18H2.

What are the key properties of CID 164758881?

CID 164758881 has a molecular weight of 785.21 g/mol, XLogP of 13.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164758881 is sourced from PubChem (CID 164758881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).