CID 158735209

C181H126Au5N26OP3+ — CID 158735209

IUPAC—
SMILESCN1c2ccccc2N(c2ccccn2)c2[c-]c3n(c21)N(C)CCN3c1[c-]c(-c2cn(C)c3c2[cH-]c[n+]3C)ccc1.Cn1cc[c-]c1-n1ccc2c1[c-]c(-n1c3ccccc3n3c4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Au+3].[Au+3].[Au+3].[Au+3].[Au].[H]/P=C(\C)N1c2[c-]c3c(cc2Oc2ccccc21)c1ccccc1n3-c1[c-]c(-n2ccc3cccnc32)ccc1.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c3c(cc2c2ccccc21)c1ccccc1n3-n1[c-]cc2ccccc21.[c-]1c(-n2[c-]ccc2)cccc1-n1c2ccccc2n2c3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c3[c-]c12
InChIInChI=1S/C40H28N6P.C38H24N4P.C37H21N4.C33H30N8.C33H21N4OP.5Au/c1-41-24-13-22-37(41)43-25-23-32-35(43)26-38(42(32)2)44-33-20-11-12-21-34(33)45-39(44)27-36-40(45)30-18-9-10-19-31(30)46(36)47(28-14-5-3-6-15-28)29-16-7-4-8-17-29;1-3-16-30(17-4-1)43(31-18-5-2-6-19-31)42-33-21-8-7-20-32(33)38-36(42)27-37-40(34-22-9-10-23-35(34)41(37)38)29-15-13-14-28(26-29)39-24-11-12-25-39;1-4-16-33-25(10-1)19-21-39(33)41-35-18-6-3-14-29(35)31-23-30-28-13-2-5-17-34(28)40(36(30)24-37(31)41)27-12-9-11-26(22-27)32-15-7-8-20-38-32;1-35-17-15-25-26(22-36(2)32(25)35)23-10-9-11-24(20-23)39-19-18-37(3)41-31(39)21-29-33(41)38(4)27-12-5-6-13-28(27)40(29)30-14-7-8-16-34-30;1-21(39)36-28-13-4-5-14-31(28)38-32-19-26-25-11-2-3-12-27(25)37(29(26)20-30(32)36)24-10-6-9-23(18-24)35-17-15-22-8-7-16-34-33(22)35;;;;;/h3-21,23-25H,1-2H3;1-24H;1-20,23H;5-17,22H,18-19H2,1-4H3;2-17,19,39H,1H3;;;;;/q3*-3;2*-2;;4*+3/p+2
InChIKeyOQRYHRWLFIGEKJ-UHFFFAOYSA-P
MW3758.94 g/mol
LogP37.77
Rot. Bonds19

About CID 158735209

CID 158735209 (PubChem CID 158735209) has the molecular formula C181H126Au5N26OP3+ and a molecular weight of 3758.94 g/mol.

Molecular Properties

Compound NameCID 158735209
PubChem CID158735209
Molecular FormulaC181H126Au5N26OP3+
Molecular Weight3758.94 g/mol
Exact Mass3756.81
IUPAC Name—
SMILESCN1c2ccccc2N(c2ccccn2)c2[c-]c3n(c21)N(C)CCN3c1[c-]c(-c2cn(C)c3c2[cH-]c[n+]3C)ccc1.Cn1cc[c-]c1-n1ccc2c1[c-]c(-n1c3ccccc3n3c4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Au+3].[Au+3].[Au+3].[Au+3].[Au].[H]/P=C(\C)N1c2[c-]c3c(cc2Oc2ccccc21)c1ccccc1n3-c1[c-]c(-n2ccc3cccnc32)ccc1.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c3c(cc2c2ccccc21)c1ccccc1n3-n1[c-]cc2ccccc21.[c-]1c(-n2[c-]ccc2)cccc1-n1c2ccccc2n2c3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c3[c-]c12
InChIInChI=1S/C40H28N6P.C38H24N4P.C37H21N4.C33H30N8.C33H21N4OP.5Au/c1-41-24-13-22-37(41)43-25-23-32-35(43)26-38(42(32)2)44-33-20-11-12-21-34(33)45-39(44)27-36-40(45)30-18-9-10-19-31(30)46(36)47(28-14-5-3-6-15-28)29-16-7-4-8-17-29;1-3-16-30(17-4-1)43(31-18-5-2-6-19-31)42-33-21-8-7-20-32(33)38-36(42)27-37-40(34-22-9-10-23-35(34)41(37)38)29-15-13-14-28(26-29)39-24-11-12-25-39;1-4-16-33-25(10-1)19-21-39(33)41-35-18-6-3-14-29(35)31-23-30-28-13-2-5-17-34(28)40(36(30)24-37(31)41)27-12-9-11-26(22-27)32-15-7-8-20-38-32;1-35-17-15-25-26(22-36(2)32(25)35)23-10-9-11-24(20-23)39-19-18-37(3)41-31(39)21-29-33(41)38(4)27-12-5-6-13-28(27)40(29)30-14-7-8-16-34-30;1-21(39)36-28-13-4-5-14-31(28)38-32-19-26-25-11-2-3-12-27(25)37(29(26)20-30(32)36)24-10-6-9-23(18-24)35-17-15-22-8-7-16-34-33(22)35;;;;;/h3-21,23-25H,1-2H3;1-24H;1-20,23H;5-17,22H,18-19H2,1-4H3;2-17,19,39H,1H3;;;;;/q3*-3;2*-2;;4*+3/p+2
InChIKeyOQRYHRWLFIGEKJ-UHFFFAOYSA-P
XLogP37.77
TPSA150.75 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003758.94
LogP ≤ 537.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 158735209 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158735209?
The IUPAC name of CID 158735209 (CID 158735209) is not available.
What is the SMILES notation for CID 158735209?
The canonical SMILES for CID 158735209 is CN1c2ccccc2N(c2ccccn2)c2[c-]c3n(c21)N(C)CCN3c1[c-]c(-c2cn(C)c3c2[cH-]c[n+]3C)ccc1.Cn1cc[c-]c1-n1ccc2c1[c-]c(-n1c3ccccc3n3c4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Au+3].[Au+3].[Au+3].[Au+3].[Au].[H]/P=C(\C)N1c2[c-]c3c(cc2Oc2ccccc21)c1ccccc1n3-c1[c-]c(-n2ccc3cccnc32)ccc1.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c3c(cc2c2ccccc21)c1ccccc1n3-n1[c-]cc2ccccc21.[c-]1c(-n2[c-]ccc2)cccc1-n1c2ccccc2n2c3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c3[c-]c12.
What is the InChIKey of CID 158735209?
The InChIKey is OQRYHRWLFIGEKJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H28N6P.C38H24N4P.C37H21N4.C33H30N8.C33H21N4OP.5Au/c1-41-24-13-22-37(41)43-25-23-32-35(43)26-38(42(32)2)44-33-20-11-12-21-34(33)45-39(44)27-36-40(45)30-18-9-10-19-31(30)46(36)47(28-14-5-3-6-15-28)29-16-7-4-8-17-29;1-3-16-30(17-4-1)43(31-18-5-2-6-19-31)42-33-21-8-7-20-32(33)38-36(42)27-37-40(34-22-9-10-23-35(34)41(37)38)29-15-13-14-28(26-29)39-24-11-12-25-39;1-4-16-33-25(10-1)19-21-39(33)41-35-18-6-3-14-29(35)31-23-30-28-13-2-5-17-34(28)40(36(30)24-37(31)41)27-12-9-11-26(22-27)32-15-7-8-20-38-32;1-35-17-15-25-26(22-36(2)32(25)35)23-10-9-11-24(20-23)39-19-18-37(3)41-31(39)21-29-33(41)38(4)27-12-5-6-13-28(27)40(29)30-14-7-8-16-34-30;1-21(39)36-28-13-4-5-14-31(28)38-32-19-26-25-11-2-3-12-27(25)37(29(26)20-30(32)36)24-10-6-9-23(18-24)35-17-15-22-8-7-16-34-33(22)35;;;;;/h3-21,23-25H,1-2H3;1-24H;1-20,23H;5-17,22H,18-19H2,1-4H3;2-17,19,39H,1H3;;;;;/q3*-3;2*-2;;4*+3/p+2.
What are the key properties of CID 158735209?
CID 158735209 has a molecular weight of 3758.94 g/mol, XLogP of 37.77, 19 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158735209 is sourced from PubChem (CID 158735209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).