CID 158833551

C175H118Cu5N26O2PS3Si+ — CID 158833551

IUPAC—
SMILESCN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.Cc1cc(C)n(-c2ccc3c4ccccc4n(-c4ccc5c6ccccc6n(-c6[c-]cccc6)c5n4)c3n2)n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[H]/[C-]=C(\C)P1c2ccccc2Oc2ccc(N3c4ccccc4Sc4ccc(-n5ccc6cccnc65)nc43)nc21.[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3nsc5ccccc35)c3ccccc3-4)c2n1.[c-]1ccccc1-c1cccc2cc3c(nc12)N(c1cccc(-c2ccccn2)n1)c1ccccc1O3
InChIInChI=1S/C43H34N7SSi.C36H21N4S.C33H23N6.C32H21N5OPS.C31H19N4O.5Cu/c1-47-26-31(39-43(47)48(2)27-44-39)32-22-23-35-42(45-32)50(34-20-12-11-19-33(34)49(35)3)38-25-24-37-40(46-38)41(30-18-10-13-21-36(30)51-37)52(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-2-10-22(11-3-1)29-20-18-27-24-13-6-8-16-30(24)40(36(27)37-29)32-21-19-26-23-12-4-5-14-25(23)33(34(26)38-32)35-28-15-7-9-17-31(28)41-39-35;1-21-20-22(2)39(36-21)31-19-17-27-25-13-7-9-15-29(25)38(33(27)35-31)30-18-16-26-24-12-6-8-14-28(24)37(32(26)34-30)23-10-4-3-5-11-23;1-20(2)39-25-11-5-4-10-23(25)38-24-13-15-29(35-32(24)39)37-22-9-3-6-12-26(22)40-27-14-16-28(34-31(27)37)36-19-17-21-8-7-18-33-30(21)36;1-2-10-21(11-3-1)23-13-8-12-22-20-28-31(34-30(22)23)35(26-16-4-5-17-27(26)36-28)29-18-9-15-25(33-29)24-14-6-7-19-32-24;;;;;/h4-27,41H,1-3H3;1-10,12-21,33H;3-10,12-20H,1-2H3;1,3-19H,2H3;1-10,12-20H;;;;;/q;4*-1;5*+1
InChIKeyZHKJBWQCRZDUGK-UHFFFAOYSA-N
MW3090.04 g/mol
LogP38.84
Rot. Bonds17

About CID 158833551

CID 158833551 (PubChem CID 158833551) has the molecular formula C175H118Cu5N26O2PS3Si+ and a molecular weight of 3090.04 g/mol.

Molecular Properties

Compound NameCID 158833551
PubChem CID158833551
Molecular FormulaC175H118Cu5N26O2PS3Si+
Molecular Weight3090.04 g/mol
Exact Mass3084.51
IUPAC Name—
SMILESCN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.Cc1cc(C)n(-c2ccc3c4ccccc4n(-c4ccc5c6ccccc6n(-c6[c-]cccc6)c5n4)c3n2)n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[H]/[C-]=C(\C)P1c2ccccc2Oc2ccc(N3c4ccccc4Sc4ccc(-n5ccc6cccnc65)nc43)nc21.[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3nsc5ccccc35)c3ccccc3-4)c2n1.[c-]1ccccc1-c1cccc2cc3c(nc12)N(c1cccc(-c2ccccn2)n1)c1ccccc1O3
InChIInChI=1S/C43H34N7SSi.C36H21N4S.C33H23N6.C32H21N5OPS.C31H19N4O.5Cu/c1-47-26-31(39-43(47)48(2)27-44-39)32-22-23-35-42(45-32)50(34-20-12-11-19-33(34)49(35)3)38-25-24-37-40(46-38)41(30-18-10-13-21-36(30)51-37)52(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-2-10-22(11-3-1)29-20-18-27-24-13-6-8-16-30(24)40(36(27)37-29)32-21-19-26-23-12-4-5-14-25(23)33(34(26)38-32)35-28-15-7-9-17-31(28)41-39-35;1-21-20-22(2)39(36-21)31-19-17-27-25-13-7-9-15-29(25)38(33(27)35-31)30-18-16-26-24-12-6-8-14-28(24)37(32(26)34-30)23-10-4-3-5-11-23;1-20(2)39-25-11-5-4-10-23(25)38-24-13-15-29(35-32(24)39)37-22-9-3-6-12-26(22)40-27-14-16-28(34-31(27)37)36-19-17-21-8-7-18-33-30(21)36;1-2-10-21(11-3-1)23-13-8-12-22-20-28-31(34-30(22)23)35(26-16-4-5-17-27(26)36-28)29-18-9-15-25(33-29)24-14-6-7-19-32-24;;;;;/h4-27,41H,1-3H3;1-10,12-21,33H;3-10,12-20H,1-2H3;1,3-19H,2H3;1-10,12-20H;;;;;/q;4*-1;5*+1
InChIKeyZHKJBWQCRZDUGK-UHFFFAOYSA-N
XLogP38.84
TPSA259.44 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003090.04
LogP ≤ 538.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158833551?
The IUPAC name of CID 158833551 (CID 158833551) is not available.
What is the SMILES notation for CID 158833551?
The canonical SMILES for CID 158833551 is CN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.Cc1cc(C)n(-c2ccc3c4ccccc4n(-c4ccc5c6ccccc6n(-c6[c-]cccc6)c5n4)c3n2)n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[H]/[C-]=C(\C)P1c2ccccc2Oc2ccc(N3c4ccccc4Sc4ccc(-n5ccc6cccnc65)nc43)nc21.[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3nsc5ccccc35)c3ccccc3-4)c2n1.[c-]1ccccc1-c1cccc2cc3c(nc12)N(c1cccc(-c2ccccn2)n1)c1ccccc1O3.
What is the InChIKey of CID 158833551?
The InChIKey is ZHKJBWQCRZDUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N7SSi.C36H21N4S.C33H23N6.C32H21N5OPS.C31H19N4O.5Cu/c1-47-26-31(39-43(47)48(2)27-44-39)32-22-23-35-42(45-32)50(34-20-12-11-19-33(34)49(35)3)38-25-24-37-40(46-38)41(30-18-10-13-21-36(30)51-37)52(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-2-10-22(11-3-1)29-20-18-27-24-13-6-8-16-30(24)40(36(27)37-29)32-21-19-26-23-12-4-5-14-25(23)33(34(26)38-32)35-28-15-7-9-17-31(28)41-39-35;1-21-20-22(2)39(36-21)31-19-17-27-25-13-7-9-15-29(25)38(33(27)35-31)30-18-16-26-24-12-6-8-14-28(24)37(32(26)34-30)23-10-4-3-5-11-23;1-20(2)39-25-11-5-4-10-23(25)38-24-13-15-29(35-32(24)39)37-22-9-3-6-12-26(22)40-27-14-16-28(34-31(27)37)36-19-17-21-8-7-18-33-30(21)36;1-2-10-21(11-3-1)23-13-8-12-22-20-28-31(34-30(22)23)35(26-16-4-5-17-27(26)36-28)29-18-9-15-25(33-29)24-14-6-7-19-32-24;;;;;/h4-27,41H,1-3H3;1-10,12-21,33H;3-10,12-20H,1-2H3;1,3-19H,2H3;1-10,12-20H;;;;;/q;4*-1;5*+1.
What are the key properties of CID 158833551?
CID 158833551 has a molecular weight of 3090.04 g/mol, XLogP of 38.84, 17 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158833551 is sourced from PubChem (CID 158833551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).