CID 159206057

C147H100N19OPPt4S3Si- — CID 159206057

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.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3[c-]sc5ccccc35)c3ccccc3-4)c2n1
InChIInChI=1S/C44H35N6SSi.C37H21N3S.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)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
InChIKeyGKBSORJBWIYHNU-UHFFFAOYSA-N
MW3084.12 g/mol
LogP32.68
Rot. Bonds14

About CID 159206057

CID 159206057 (PubChem CID 159206057) has the molecular formula C147H100N19OPPt4S3Si- and a molecular weight of 3084.12 g/mol.

Molecular Properties

Compound NameCID 159206057
PubChem CID159206057
Molecular FormulaC147H100N19OPPt4S3Si-
Molecular Weight3084.12 g/mol
Exact Mass3081.56
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.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3[c-]sc5ccccc35)c3ccccc3-4)c2n1
InChIInChI=1S/C44H35N6SSi.C37H21N3S.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)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
InChIKeyGKBSORJBWIYHNU-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 ≤ 5003084.12
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 159206057?
The IUPAC name of CID 159206057 (CID 159206057) is not available.
What is the SMILES notation for CID 159206057?
The canonical SMILES for CID 159206057 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.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3[c-]sc5ccccc35)c3ccccc3-4)c2n1.
What is the InChIKey of CID 159206057?
The InChIKey is GKBSORJBWIYHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N6SSi.C37H21N3S.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)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 159206057?
CID 159206057 has a molecular weight of 3084.12 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 159206057 is sourced from PubChem (CID 159206057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).