CID 164758932

C62H42O6S2 — CID 164758932

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C62H42O6S2/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-51-59(69-41)47-32-54-48(31-53(47)67-61(51)15-7-1-8-16-61)60-52(62(68-54)17-9-2-10-18-62)30-42(70-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66/h3-6,11-14,19-32H,1-2,7-10,15-18H2
InChIKeyZWLYWRKGLDAKFV-UHFFFAOYSA-N
MW947.15 g/mol
LogP15.79
Rot. Bonds2

About CID 164758932

CID 164758932 (PubChem CID 164758932) has the molecular formula C62H42O6S2 and a molecular weight of 947.15 g/mol.

Molecular Properties

Compound NameCID 164758932
PubChem CID164758932
Molecular FormulaC62H42O6S2
Molecular Weight947.15 g/mol
Exact Mass946.24
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C62H42O6S2/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-51-59(69-41)47-32-54-48(31-53(47)67-61(51)15-7-1-8-16-61)60-52(62(68-54)17-9-2-10-18-62)30-42(70-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66/h3-6,11-14,19-32H,1-2,7-10,15-18H2
InChIKeyZWLYWRKGLDAKFV-UHFFFAOYSA-N
XLogP15.79
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.15
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 164759348
CID 164759348
2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 164958162
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
CID 164759145
CID 164759145
CID 164759405
CID 164759405
2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 164984106
CID 167059644
CID 167059644
(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione
CID 164975349
CID 167054096
CID 167054096
2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 164978510
2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 165101871
2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 164759180

Frequently Asked Questions

What is the IUPAC name of CID 164758932?
The IUPAC name of CID 164758932 (CID 164758932) is not available.
What is the SMILES notation for CID 164758932?
The canonical SMILES for CID 164758932 is O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc3cc4ccccc4cc3cc21.
What is the InChIKey of CID 164758932?
The InChIKey is ZWLYWRKGLDAKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42O6S2/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-51-59(69-41)47-32-54-48(31-53(47)67-61(51)15-7-1-8-16-61)60-52(62(68-54)17-9-2-10-18-62)30-42(70-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66/h3-6,11-14,19-32H,1-2,7-10,15-18H2.
What are the key properties of CID 164758932?
CID 164758932 has a molecular weight of 947.15 g/mol, XLogP of 15.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758932 is sourced from PubChem (CID 164758932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).