CID 164759512

C40H30N2O4S2 — CID 164759512

IUPAC—
SMILESO=c1c(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(N=c3c(=O)c5ccccc5c3=O)sc2-4)c(=O)c2ccccc12
InChIInChI=1S/C40H30N2O4S2/c43-33-21-11-3-4-12-22(21)34(44)31(33)41-27-20-26-29(40(27)17-9-2-10-18-40)30-38(47-26)37-25(39(30)15-7-1-8-16-39)19-28(48-37)42-32-35(45)23-13-5-6-14-24(23)36(32)46/h3-6,11-14,19-20H,1-2,7-10,15-18H2
InChIKeyDTBXJHGKHFNFEL-UHFFFAOYSA-N
MW666.82 g/mol
LogP6.93
Rot. Bonds2

About CID 164759512

CID 164759512 (PubChem CID 164759512) has the molecular formula C40H30N2O4S2 and a molecular weight of 666.82 g/mol.

Molecular Properties

Compound NameCID 164759512
PubChem CID164759512
Molecular FormulaC40H30N2O4S2
Molecular Weight666.82 g/mol
Exact Mass666.16
IUPAC Name—
SMILESO=c1c(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(N=c3c(=O)c5ccccc5c3=O)sc2-4)c(=O)c2ccccc12
InChIInChI=1S/C40H30N2O4S2/c43-33-21-11-3-4-12-22(21)34(44)31(33)41-27-20-26-29(40(27)17-9-2-10-18-40)30-38(47-26)37-25(39(30)15-7-1-8-16-39)19-28(48-37)42-32-35(45)23-13-5-6-14-24(23)36(32)46/h3-6,11-14,19-20H,1-2,7-10,15-18H2
InChIKeyDTBXJHGKHFNFEL-UHFFFAOYSA-N
XLogP6.93
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 164759642
CID 164759642
CID 164759220
CID 164759220
2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione
CID 164759436
CID 164759162
CID 164759162
CID 164759730
CID 164759730
2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
CID 174005403
CID 167050634
CID 167050634
2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile
CID 174006232
(2E)-2-isocyano-2-[2-[10-[[1-(1-isocyanoethylidene)-3-oxoinden-2-ylidene]amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]acetonitrile
CID 164986133
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 164759280
5-bromospiro[benzo[c]fluorene-7,1'-cyclohexane]
CID 90277873
CID 164948485
CID 164948485

Frequently Asked Questions

What is the IUPAC name of CID 164759512?
The IUPAC name of CID 164759512 (CID 164759512) is not available.
What is the SMILES notation for CID 164759512?
The canonical SMILES for CID 164759512 is O=c1c(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(N=c3c(=O)c5ccccc5c3=O)sc2-4)c(=O)c2ccccc12.
What is the InChIKey of CID 164759512?
The InChIKey is DTBXJHGKHFNFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2O4S2/c43-33-21-11-3-4-12-22(21)34(44)31(33)41-27-20-26-29(40(27)17-9-2-10-18-40)30-38(47-26)37-25(39(30)15-7-1-8-16-39)19-28(48-37)42-32-35(45)23-13-5-6-14-24(23)36(32)46/h3-6,11-14,19-20H,1-2,7-10,15-18H2.
What are the key properties of CID 164759512?
CID 164759512 has a molecular weight of 666.82 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759512 is sourced from PubChem (CID 164759512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).