CID 157294984

C179H118N23O2PS3SiZn5- — CID 157294984

IUPAC—
SMILESCN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[cH-]c[n+]4C)ccc21.Cc1[c-]n(-c2ccc3c4ccccc4n(-c4ccc5c6ccccc6n(-c6[c-]cccc6)c5n4)c3n2)c(C)c1.[H]/[C-]=C(\C)P1c2ccccc2Oc2ccc(N3c4ccccc4Sc4ccc(-n5ccc6cccnc65)nc43)nc21.[Zn+2].[Zn+2].[Zn+2].[Zn].[Zn].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3[c-]sc5ccccc35)c3ccccc3-4)c2n1.[c-]1ccccc1-c1coc2ccc(-n3c4ccccc4c4ccc(-n5[c-]cc6ccccc65)nc43)nc12
InChIInChI=1S/C44H35N6SSi.C37H21N3S.C34H23N5.C32H21N5OPS.C32H18N4O.5Zn/c1-47-27-26-31-33(28-48(2)44(31)47)34-22-23-37-43(45-34)50(36-20-12-11-19-35(36)49(37)3)40-25-24-39-41(46-40)42(32-18-10-13-21-38(32)51-39)52(29-14-6-4-7-15-29)30-16-8-5-9-17-30;1-2-10-23(11-3-1)31-20-18-29-25-13-6-8-16-32(25)40(37(29)38-31)34-21-19-28-24-12-4-5-15-27(24)35(36(28)39-34)30-22-41-33-17-9-7-14-26(30)33;1-22-20-23(2)37(21-22)31-18-16-28-26-13-7-9-15-30(26)39(34(28)35-31)32-19-17-27-25-12-6-8-14-29(25)38(33(27)36-32)24-10-4-3-5-11-24;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;1-2-8-21(9-3-1)25-20-37-28-15-17-30(33-31(25)28)36-27-13-7-5-11-23(27)24-14-16-29(34-32(24)36)35-19-18-22-10-4-6-12-26(22)35;;;;;/h4-28,42H,1-3H3;1-10,12-21,35H;3-10,12-20H,1-2H3;1,3-19H,2H3;1-8,10-18,20H;;;;;/q;2*-2;-1;-2;;;3*+2
InChIKeyBKYCGQJWYRNNSQ-UHFFFAOYSA-N
MW3105.28 g/mol
LogP40.21
Rot. Bonds17

About CID 157294984

CID 157294984 (PubChem CID 157294984) has the molecular formula C179H118N23O2PS3SiZn5- and a molecular weight of 3105.28 g/mol.

Molecular Properties

Compound NameCID 157294984
PubChem CID157294984
Molecular FormulaC179H118N23O2PS3SiZn5-
Molecular Weight3105.28 g/mol
Exact Mass3095.50
IUPAC Name—
SMILESCN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[cH-]c[n+]4C)ccc21.Cc1[c-]n(-c2ccc3c4ccccc4n(-c4ccc5c6ccccc6n(-c6[c-]cccc6)c5n4)c3n2)c(C)c1.[H]/[C-]=C(\C)P1c2ccccc2Oc2ccc(N3c4ccccc4Sc4ccc(-n5ccc6cccnc65)nc43)nc21.[Zn+2].[Zn+2].[Zn+2].[Zn].[Zn].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3[c-]sc5ccccc35)c3ccccc3-4)c2n1.[c-]1ccccc1-c1coc2ccc(-n3c4ccccc4c4ccc(-n5[c-]cc6ccccc65)nc43)nc12
InChIInChI=1S/C44H35N6SSi.C37H21N3S.C34H23N5.C32H21N5OPS.C32H18N4O.5Zn/c1-47-27-26-31-33(28-48(2)44(31)47)34-22-23-37-43(45-34)50(36-20-12-11-19-35(36)49(37)3)40-25-24-39-41(46-40)42(32-18-10-13-21-38(32)51-39)52(29-14-6-4-7-15-29)30-16-8-5-9-17-30;1-2-10-23(11-3-1)31-20-18-29-25-13-6-8-16-32(25)40(37(29)38-31)34-21-19-28-24-12-4-5-15-27(24)35(36(28)39-34)30-22-41-33-17-9-7-14-26(30)33;1-22-20-23(2)37(21-22)31-18-16-28-26-13-7-9-15-30(26)39(34(28)35-31)32-19-17-27-25-12-6-8-14-29(25)38(33(27)36-32)24-10-4-3-5-11-24;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;1-2-8-21(9-3-1)25-20-37-28-15-17-30(33-31(25)28)36-27-13-7-5-11-23(27)24-14-16-29(34-32(24)36)35-19-18-22-10-4-6-12-26(22)35;;;;;/h4-28,42H,1-3H3;1-10,12-21,35H;3-10,12-20H,1-2H3;1,3-19H,2H3;1-8,10-18,20H;;;;;/q;2*-2;-1;-2;;;3*+2
InChIKeyBKYCGQJWYRNNSQ-UHFFFAOYSA-N
XLogP40.21
TPSA217.20 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003105.28
LogP ≤ 540.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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 157294984?
The IUPAC name of CID 157294984 (CID 157294984) is not available.
What is the SMILES notation for CID 157294984?
The canonical SMILES for CID 157294984 is CN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[cH-]c[n+]4C)ccc21.Cc1[c-]n(-c2ccc3c4ccccc4n(-c4ccc5c6ccccc6n(-c6[c-]cccc6)c5n4)c3n2)c(C)c1.[H]/[C-]=C(\C)P1c2ccccc2Oc2ccc(N3c4ccccc4Sc4ccc(-n5ccc6cccnc65)nc43)nc21.[Zn+2].[Zn+2].[Zn+2].[Zn].[Zn].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3[c-]sc5ccccc35)c3ccccc3-4)c2n1.[c-]1ccccc1-c1coc2ccc(-n3c4ccccc4c4ccc(-n5[c-]cc6ccccc65)nc43)nc12.
What is the InChIKey of CID 157294984?
The InChIKey is BKYCGQJWYRNNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N6SSi.C37H21N3S.C34H23N5.C32H21N5OPS.C32H18N4O.5Zn/c1-47-27-26-31-33(28-48(2)44(31)47)34-22-23-37-43(45-34)50(36-20-12-11-19-35(36)49(37)3)40-25-24-39-41(46-40)42(32-18-10-13-21-38(32)51-39)52(29-14-6-4-7-15-29)30-16-8-5-9-17-30;1-2-10-23(11-3-1)31-20-18-29-25-13-6-8-16-32(25)40(37(29)38-31)34-21-19-28-24-12-4-5-15-27(24)35(36(28)39-34)30-22-41-33-17-9-7-14-26(30)33;1-22-20-23(2)37(21-22)31-18-16-28-26-13-7-9-15-30(26)39(34(28)35-31)32-19-17-27-25-12-6-8-14-29(25)38(33(27)36-32)24-10-4-3-5-11-24;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;1-2-8-21(9-3-1)25-20-37-28-15-17-30(33-31(25)28)36-27-13-7-5-11-23(27)24-14-16-29(34-32(24)36)35-19-18-22-10-4-6-12-26(22)35;;;;;/h4-28,42H,1-3H3;1-10,12-21,35H;3-10,12-20H,1-2H3;1,3-19H,2H3;1-8,10-18,20H;;;;;/q;2*-2;-1;-2;;;3*+2.
What are the key properties of CID 157294984?
CID 157294984 has a molecular weight of 3105.28 g/mol, XLogP of 40.21, 17 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157294984 is sourced from PubChem (CID 157294984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).