CID 167064320

C45H30N6O4S2 — CID 167064320

IUPAC—
SMILESCc1cc(C#N)c(C#N)cc1C(=O)/C(C=O)=C\c1nc2c(s1)C1=C(c3sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)nc3C13CCCCC3)C21CCCCC1
InChIInChI=1S/C45H30N6O4S2/c1-23-12-24(18-46)25(19-47)13-29(23)37(53)28(22-52)16-33-50-42-40(56-33)35-36(44(42)8-4-2-5-9-44)41-43(45(35)10-6-3-7-11-45)51-34(57-41)17-32-38(54)30-14-26(20-48)27(21-49)15-31(30)39(32)55/h12-17,22H,2-11H2,1H3/b28-16-
InChIKeyWLIOYHSCQKDIGL-NTFVMDSBSA-N
MW782.91 g/mol
LogP8.66
Rot. Bonds5

About CID 167064320

CID 167064320 (PubChem CID 167064320) has the molecular formula C45H30N6O4S2 and a molecular weight of 782.91 g/mol.

Molecular Properties

Compound NameCID 167064320
PubChem CID167064320
Molecular FormulaC45H30N6O4S2
Molecular Weight782.91 g/mol
Exact Mass782.18
IUPAC Name—
SMILESCc1cc(C#N)c(C#N)cc1C(=O)/C(C=O)=C\c1nc2c(s1)C1=C(c3sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)nc3C13CCCCC3)C21CCCCC1
InChIInChI=1S/C45H30N6O4S2/c1-23-12-24(18-46)25(19-47)13-29(23)37(53)28(22-52)16-33-50-42-40(56-33)35-36(44(42)8-4-2-5-9-44)41-43(45(35)10-6-3-7-11-45)51-34(57-41)17-32-38(54)30-14-26(20-48)27(21-49)15-31(30)39(32)55/h12-17,22H,2-11H2,1H3/b28-16-
InChIKeyWLIOYHSCQKDIGL-NTFVMDSBSA-N
XLogP8.66
TPSA189.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.91
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

CID 164759188
CID 164759188
(5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 165074846
CID 165013643
CID 165013643
2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]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]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 167051037
CID 165081009
CID 165081009
2-[[10-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 164999089
CID 167050634
CID 167050634
CID 164759043
CID 164759043
CID 164759287
CID 164759287
CID 165070311
CID 165070311
2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 165052234
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

Frequently Asked Questions

What is the IUPAC name of CID 167064320?
The IUPAC name of CID 167064320 (CID 167064320) is not available.
What is the SMILES notation for CID 167064320?
The canonical SMILES for CID 167064320 is Cc1cc(C#N)c(C#N)cc1C(=O)/C(C=O)=C\c1nc2c(s1)C1=C(c3sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)nc3C13CCCCC3)C21CCCCC1.
What is the InChIKey of CID 167064320?
The InChIKey is WLIOYHSCQKDIGL-NTFVMDSBSA-N. The full InChI is InChI=1S/C45H30N6O4S2/c1-23-12-24(18-46)25(19-47)13-29(23)37(53)28(22-52)16-33-50-42-40(56-33)35-36(44(42)8-4-2-5-9-44)41-43(45(35)10-6-3-7-11-45)51-34(57-41)17-32-38(54)30-14-26(20-48)27(21-49)15-31(30)39(32)55/h12-17,22H,2-11H2,1H3/b28-16-.
What are the key properties of CID 167064320?
CID 167064320 has a molecular weight of 782.91 g/mol, XLogP of 8.66, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167064320 is sourced from PubChem (CID 167064320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).