CID 161228907

C146H103N20OPPt4S3Si- — CID 161228907

IUPAC—
SMILESCN1c2ccccc2N(C2=NC3C(C=C2)Sc2ccccc2C3[Si](c2ccccc2)c2ccccc2)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.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1ccccc1-c1ccc2c3ccccc3n(C3=NC4C(C=C3)c3ccccc3N4c3[c-]sc4ccccc34)c2n1
InChIInChI=1S/C44H37N6SSi.C36H22N4S.C34H23N5.C32H21N5OPS.4Pt/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)29-20-18-26-25-13-5-8-16-31(25)40(35(26)37-29)34-21-19-27-24-12-4-7-15-30(24)39(36(27)38-34)32-22-41-33-17-9-6-14-28(32)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;;;;/h4-28,39,41-42H,1-3H3;1-10,12-21,27,36H;3-10,12-20H,1-2H3;1,3-19H,2H3;;;;/q;2*-2;-1;;;2*+2
InChIKeyRCLXNNYXCGBABF-UHFFFAOYSA-N
MW3089.14 g/mol
LogP31.49
Rot. Bonds12

About CID 161228907

CID 161228907 (PubChem CID 161228907) has the molecular formula C146H103N20OPPt4S3Si- and a molecular weight of 3089.14 g/mol.

Molecular Properties

Compound NameCID 161228907
PubChem CID161228907
Molecular FormulaC146H103N20OPPt4S3Si-
Molecular Weight3089.14 g/mol
Exact Mass3086.59
IUPAC Name—
SMILESCN1c2ccccc2N(C2=NC3C(C=C2)Sc2ccccc2C3[Si](c2ccccc2)c2ccccc2)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.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1ccccc1-c1ccc2c3ccccc3n(C3=NC4C(C=C3)c3ccccc3N4c3[c-]sc4ccccc34)c2n1
InChIInChI=1S/C44H37N6SSi.C36H22N4S.C34H23N5.C32H21N5OPS.4Pt/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)29-20-18-26-25-13-5-8-16-31(25)40(35(26)37-29)34-21-19-27-24-12-4-7-15-30(24)39(36(27)38-34)32-22-41-33-17-9-6-14-28(32)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;;;;/h4-28,39,41-42H,1-3H3;1-10,12-21,27,36H;3-10,12-20H,1-2H3;1,3-19H,2H3;;;;/q;2*-2;-1;;;2*+2
InChIKeyRCLXNNYXCGBABF-UHFFFAOYSA-N
XLogP31.49
TPSA170.60 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003089.14
LogP ≤ 531.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

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 161228907?
The IUPAC name of CID 161228907 (CID 161228907) is not available.
What is the SMILES notation for CID 161228907?
The canonical SMILES for CID 161228907 is CN1c2ccccc2N(C2=NC3C(C=C2)Sc2ccccc2C3[Si](c2ccccc2)c2ccccc2)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.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1ccccc1-c1ccc2c3ccccc3n(C3=NC4C(C=C3)c3ccccc3N4c3[c-]sc4ccccc34)c2n1.
What is the InChIKey of CID 161228907?
The InChIKey is RCLXNNYXCGBABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N6SSi.C36H22N4S.C34H23N5.C32H21N5OPS.4Pt/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)29-20-18-26-25-13-5-8-16-31(25)40(35(26)37-29)34-21-19-27-24-12-4-7-15-30(24)39(36(27)38-34)32-22-41-33-17-9-6-14-28(32)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;;;;/h4-28,39,41-42H,1-3H3;1-10,12-21,27,36H;3-10,12-20H,1-2H3;1,3-19H,2H3;;;;/q;2*-2;-1;;;2*+2.
What are the key properties of CID 161228907?
CID 161228907 has a molecular weight of 3089.14 g/mol, XLogP of 31.49, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161228907 is sourced from PubChem (CID 161228907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).