CID 158280337

C185H128Au5N28OPSi2-5 — CID 158280337

IUPAC—

SMILESCN1c2ccccc2N(c2[c-]cccc2)c2[c-]c3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[cH-]c[n+]3C)n1.C[Si]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4[c-]c(-n5ccc6ccc[c-]c65)ccc4)c3nc21.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4[c-]cc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1cc[c-]c1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Au+3].[Au+3].[Au].[Au].[Au].[c-]1ccccc1-c1[c-]c(-n2c3ccccc3c3cc4c5ccccc5n(-n5[c-]cc6ccccc65)c4nc32)ccc1

InChIInChI=1S/C42H26N5P.C39H28N7Si.C37H21N4.C34H23N4OSi.C33H30N8.5Au/c1-45-34-15-7-3-11-28(34)24-38(45)48-23-21-27-18-19-37(43-42(27)48)47-36-17-9-6-13-30(36)33-25-32-29-12-4-5-14-31(29)40(39(32)44-41(33)47)46-22-20-26-10-2-8-16-35(26)46;1-41-24-13-22-35(41)43-25-23-33-38(43)40-39(42(33)2)45-32-21-12-11-20-31(32)44-36(45)26-34-37(44)29-18-9-10-19-30(29)46(34)47(27-14-5-3-6-15-27)28-16-7-4-8-17-28;1-2-11-25(12-3-1)27-14-10-15-28(23-27)40-34-19-8-5-16-29(34)31-24-32-30-17-6-9-20-35(30)41(37(32)38-36(31)40)39-22-21-26-13-4-7-18-33(26)39;1-22(40-2)37-30-16-7-8-17-31(30)39-32-21-27-26-13-4-6-15-29(26)38(33(27)35-34(32)37)25-12-9-11-24(20-25)36-19-18-23-10-3-5-14-28(23)36;1-35-18-17-24-25(22-36(2)32(24)35)26-13-10-16-30(34-26)39-20-19-37(3)41-31(39)21-29-33(41)38(4)27-14-8-9-15-28(27)40(29)23-11-6-5-7-12-23;;;;;/h2-21,23,25,40H,1H3;3-21,23-25H,1-2H3;1-11,13-21,24H;3-13,15-19,21H,1-2H3;5-11,13-18,22H,19-20H2,1-4H3;;;;;/q2*-2;-3;2*-2;;;;2*+3

InChIKeyZPRZDRBCTQCSSQ-UHFFFAOYSA-N

MW3831.23 g/mol

LogP38.56

Rot. Bonds17

About CID 158280337

CID 158280337 (PubChem CID 158280337) has the molecular formula C185H128Au5N28OPSi2-5 and a molecular weight of 3831.23 g/mol.

Molecular Properties

Compound Name	CID 158280337
PubChem CID	158280337
Molecular Formula	C185H128Au5N28OPSi2-5
Molecular Weight	3831.23 g/mol
Exact Mass	3828.85
IUPAC Name	—
SMILES	CN1c2ccccc2N(c2[c-]cccc2)c2[c-]c3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[cH-]c[n+]3C)n1.C[Si]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4[c-]c(-n5ccc6ccc[c-]c65)ccc4)c3nc21.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4[c-]cc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1cc[c-]c1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Au+3].[Au+3].[Au].[Au].[Au].[c-]1ccccc1-c1[c-]c(-n2c3ccccc3c3cc4c5ccccc5n(-n5[c-]cc6ccccc65)c4nc32)ccc1
InChI	InChI=1S/C42H26N5P.C39H28N7Si.C37H21N4.C34H23N4OSi.C33H30N8.5Au/c1-45-34-15-7-3-11-28(34)24-38(45)48-23-21-27-18-19-37(43-42(27)48)47-36-17-9-6-13-30(36)33-25-32-29-12-4-5-14-31(29)40(39(32)44-41(33)47)46-22-20-26-10-2-8-16-35(26)46;1-41-24-13-22-35(41)43-25-23-33-38(43)40-39(42(33)2)45-32-21-12-11-20-31(32)44-36(45)26-34-37(44)29-18-9-10-19-30(29)46(34)47(27-14-5-3-6-15-27)28-16-7-4-8-17-28;1-2-11-25(12-3-1)27-14-10-15-28(23-27)40-34-19-8-5-16-29(34)31-24-32-30-17-6-9-20-35(30)41(37(32)38-36(31)40)39-22-21-26-13-4-7-18-33(26)39;1-22(40-2)37-30-16-7-8-17-31(30)39-32-21-27-26-13-4-6-15-29(26)38(33(27)35-34(32)37)25-12-9-11-24(20-25)36-19-18-23-10-3-5-14-28(23)36;1-35-18-17-24-25(22-36(2)32(24)35)26-13-10-16-30(34-26)39-20-19-37(3)41-31(39)21-29-33(41)38(4)27-14-8-9-15-28(27)40(29)23-11-6-5-7-12-23;;;;;/h2-21,23,25,40H,1H3;3-21,23-25H,1-2H3;1-11,13-21,24H;3-13,15-19,21H,1-2H3;5-11,13-18,22H,19-20H2,1-4H3;;;;;/q2-2;-3;2-2;;;;2*+3
InChIKey	ZPRZDRBCTQCSSQ-UHFFFAOYSA-N
XLogP	38.56
TPSA	185.01 Å²
H-Bond Donors
H-Bond Acceptors	28
Rotatable Bonds	17
Heavy Atoms	222
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3831.23
LogP ≤ 5	38.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158280337?

The IUPAC name of CID 158280337 (CID 158280337) is not available.

What is the SMILES notation for CID 158280337?

The canonical SMILES for CID 158280337 is CN1c2ccccc2N(c2[c-]cccc2)c2[c-]c3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[cH-]c[n+]3C)n1.C[Si]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4[c-]c(-n5ccc6ccc[c-]c65)ccc4)c3nc21.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4[c-]cc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1cc[c-]c1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Au+3].[Au+3].[Au].[Au].[Au].[c-]1ccccc1-c1[c-]c(-n2c3ccccc3c3cc4c5ccccc5n(-n5[c-]cc6ccccc65)c4nc32)ccc1.

What is the InChIKey of CID 158280337?

The InChIKey is ZPRZDRBCTQCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N5P.C39H28N7Si.C37H21N4.C34H23N4OSi.C33H30N8.5Au/c1-45-34-15-7-3-11-28(34)24-38(45)48-23-21-27-18-19-37(43-42(27)48)47-36-17-9-6-13-30(36)33-25-32-29-12-4-5-14-31(29)40(39(32)44-41(33)47)46-22-20-26-10-2-8-16-35(26)46;1-41-24-13-22-35(41)43-25-23-33-38(43)40-39(42(33)2)45-32-21-12-11-20-31(32)44-36(45)26-34-37(44)29-18-9-10-19-30(29)46(34)47(27-14-5-3-6-15-27)28-16-7-4-8-17-28;1-2-11-25(12-3-1)27-14-10-15-28(23-27)40-34-19-8-5-16-29(34)31-24-32-30-17-6-9-20-35(30)41(37(32)38-36(31)40)39-22-21-26-13-4-7-18-33(26)39;1-22(40-2)37-30-16-7-8-17-31(30)39-32-21-27-26-13-4-6-15-29(26)38(33(27)35-34(32)37)25-12-9-11-24(20-25)36-19-18-23-10-3-5-14-28(23)36;1-35-18-17-24-25(22-36(2)32(24)35)26-13-10-16-30(34-26)39-20-19-37(3)41-31(39)21-29-33(41)38(4)27-14-8-9-15-28(27)40(29)23-11-6-5-7-12-23;;;;;/h2-21,23,25,40H,1H3;3-21,23-25H,1-2H3;1-11,13-21,24H;3-13,15-19,21H,1-2H3;5-11,13-18,22H,19-20H2,1-4H3;;;;;/q2*-2;-3;2*-2;;;;2*+3.

What are the key properties of CID 158280337?

CID 158280337 has a molecular weight of 3831.23 g/mol, XLogP of 38.56, 17 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158280337 is sourced from PubChem (CID 158280337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).