CID 158118928

C147H100N19OPS3SiZn4- — CID 158118928

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].[Zn].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3[c-]sc5ccccc35)c3ccccc3-4)c2n1
InChIInChI=1S/C44H35N6SSi.C37H21N3S.C34H23N5.C32H21N5OPS.4Zn/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;;;;/h4-28,42H,1-3H3;1-10,12-21,35H;3-10,12-20H,1-2H3;1,3-19H,2H3;;;;/q;2*-2;-1;;;2*+2
InChIKeyOEBRSGQYONGKDP-UHFFFAOYSA-N
MW2565.37 g/mol
LogP32.68
Rot. Bonds14

About CID 158118928

CID 158118928 (PubChem CID 158118928) has the molecular formula C147H100N19OPS3SiZn4- and a molecular weight of 2565.37 g/mol.

Molecular Properties

Compound NameCID 158118928
PubChem CID158118928
Molecular FormulaC147H100N19OPS3SiZn4-
Molecular Weight2565.37 g/mol
Exact Mass2557.42
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].[Zn].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3[c-]sc5ccccc35)c3ccccc3-4)c2n1
InChIInChI=1S/C44H35N6SSi.C37H21N3S.C34H23N5.C32H21N5OPS.4Zn/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;;;;/h4-28,42H,1-3H3;1-10,12-21,35H;3-10,12-20H,1-2H3;1,3-19H,2H3;;;;/q;2*-2;-1;;;2*+2
InChIKeyOEBRSGQYONGKDP-UHFFFAOYSA-N
XLogP32.68
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002565.37
LogP ≤ 532.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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 158118928?
The IUPAC name of CID 158118928 (CID 158118928) is not available.
What is the SMILES notation for CID 158118928?
The canonical SMILES for CID 158118928 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].[Zn].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3[c-]sc5ccccc35)c3ccccc3-4)c2n1.
What is the InChIKey of CID 158118928?
The InChIKey is OEBRSGQYONGKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N6SSi.C37H21N3S.C34H23N5.C32H21N5OPS.4Zn/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;;;;/h4-28,42H,1-3H3;1-10,12-21,35H;3-10,12-20H,1-2H3;1,3-19H,2H3;;;;/q;2*-2;-1;;;2*+2.
What are the key properties of CID 158118928?
CID 158118928 has a molecular weight of 2565.37 g/mol, XLogP of 32.68, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158118928 is sourced from PubChem (CID 158118928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).