CID 167059644

C66H52O6S2 — CID 167059644

IUPAC—
SMILESO=C1C(=CC2=CC3C(S2)C2=CC4C=C5OC6(CCCCC6)c6cc(/C=C7\C(=O)c8cc9c(cc8C7=O)CC7CCC=CC7=C9)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C66H52O6S2/c67-59-47-23-39-19-35-11-3-4-12-36(35)20-40(39)24-48(47)60(68)53(59)31-45-33-55-63(73-45)51-27-44-30-58-52(28-43(44)29-57(51)71-65(55)15-7-1-8-16-65)64-56(66(72-58)17-9-2-10-18-66)34-46(74-64)32-54-61(69)49-25-41-21-37-13-5-6-14-38(37)22-42(41)26-50(49)62(54)70/h3-5,11-13,19-21,23-34,38,43-44,55,63H,1-2,6-10,14-18,22H2/b54-32+
InChIKeyJCSUSVIOYFDSIC-DXLTUSQYSA-N
MW1005.27 g/mol
LogP15.30
Rot. Bonds2

About CID 167059644

CID 167059644 (PubChem CID 167059644) has the molecular formula C66H52O6S2 and a molecular weight of 1005.27 g/mol.

Molecular Properties

Compound NameCID 167059644
PubChem CID167059644
Molecular FormulaC66H52O6S2
Molecular Weight1005.27 g/mol
Exact Mass1004.32
IUPAC Name—
SMILESO=C1C(=CC2=CC3C(S2)C2=CC4C=C5OC6(CCCCC6)c6cc(/C=C7\C(=O)c8cc9c(cc8C7=O)CC7CCC=CC7=C9)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C66H52O6S2/c67-59-47-23-39-19-35-11-3-4-12-36(35)20-40(39)24-48(47)60(68)53(59)31-45-33-55-63(73-45)51-27-44-30-58-52(28-43(44)29-57(51)71-65(55)15-7-1-8-16-65)64-56(66(72-58)17-9-2-10-18-66)34-46(74-64)32-54-61(69)49-25-41-21-37-13-5-6-14-38(37)22-42(41)26-50(49)62(54)70/h3-5,11-13,19-21,23-34,38,43-44,55,63H,1-2,6-10,14-18,22H2/b54-32+
InChIKeyJCSUSVIOYFDSIC-DXLTUSQYSA-N
XLogP15.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.27
LogP ≤ 515.30
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 167059649
CID 167059649
CID 164759145
CID 164759145
CID 164758932
CID 164758932
tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate
CID 167059850
CID 165014912
CID 165014912
2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 165026385
CID 164759348
CID 164759348
CID 165069631
CID 165069631
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 164759096
CID 164759096
CID 164955048
CID 164955048
tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
CID 167050643

Frequently Asked Questions

What is the IUPAC name of CID 167059644?
The IUPAC name of CID 167059644 (CID 167059644) is not available.
What is the SMILES notation for CID 167059644?
The canonical SMILES for CID 167059644 is O=C1C(=CC2=CC3C(S2)C2=CC4C=C5OC6(CCCCC6)c6cc(/C=C7\C(=O)c8cc9c(cc8C7=O)CC7CCC=CC7=C9)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.
What is the InChIKey of CID 167059644?
The InChIKey is JCSUSVIOYFDSIC-DXLTUSQYSA-N. The full InChI is InChI=1S/C66H52O6S2/c67-59-47-23-39-19-35-11-3-4-12-36(35)20-40(39)24-48(47)60(68)53(59)31-45-33-55-63(73-45)51-27-44-30-58-52(28-43(44)29-57(51)71-65(55)15-7-1-8-16-65)64-56(66(72-58)17-9-2-10-18-66)34-46(74-64)32-54-61(69)49-25-41-21-37-13-5-6-14-38(37)22-42(41)26-50(49)62(54)70/h3-5,11-13,19-21,23-34,38,43-44,55,63H,1-2,6-10,14-18,22H2/b54-32+.
What are the key properties of CID 167059644?
CID 167059644 has a molecular weight of 1005.27 g/mol, XLogP of 15.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167059644 is sourced from PubChem (CID 167059644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).