CID 160977316

C187H103N25Pt4 — CID 160977316

IUPAC—

SMILES[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2c3[c-]c(-c4cnc5cc6ccccc6cc5n4)cnc3c3cc4ccccc4cc32)ccc2c3cc(-c4ccccc4)ccc3n(-c3ccccn3)c12.[c-]1c(-n2c3[c-]c(-c4cnc5cc6ccccc6cc5n4)cnc3c3cc4ccccc4cc32)ccc2c3ccccc3n(-c3cc(-c4ccccc4)ccn3)c12.[c-]1c(-n2c3[c-]c(-c4cnc5cc6ccccc6cc5n4)cnc3c3cc4ccccc4cc32)ccc2c3ccccc3n(-c3ccccn3)c12.[c-]1c(-n2c3[c-]c(-c4cnccn4)cnc3c3c4ccccc4ccc32)ccc2c3c4ccccc4ccc3n(-c3cc4ccccc4nn3)c12

InChIInChI=1S/2C50H28N6.C44H24N6.C43H23N7.4Pt/c1-2-10-31(11-3-1)36-17-20-45-40(22-36)39-19-18-38(28-47(39)56(45)49-16-8-9-21-51-49)55-46-26-35-15-7-4-12-32(35)23-41(46)50-48(55)27-37(29-53-50)44-30-52-42-24-33-13-5-6-14-34(33)25-43(42)54-44;1-2-10-31(11-3-1)36-20-21-51-49(27-36)56-45-17-9-8-16-39(45)40-19-18-38(28-47(40)56)55-46-25-35-15-7-4-12-32(35)22-41(46)50-48(55)26-37(29-53-50)44-30-52-42-23-33-13-5-6-14-34(33)24-43(42)54-44;1-4-12-30-22-40-35(19-27(30)9-1)44-42(23-31(25-47-44)38-26-46-36-20-28-10-2-3-11-29(28)21-37(36)48-38)49(40)32-16-17-34-33-13-5-6-14-39(33)50(41(34)24-32)43-15-7-8-18-45-43;1-4-10-31-26(7-1)13-17-36-41(31)33-16-15-30(23-38(33)50(36)40-22-28-9-3-6-12-34(28)47-48-40)49-37-18-14-27-8-2-5-11-32(27)42(37)43-39(49)21-29(24-46-43)35-25-44-19-20-45-35;;;;/h1-26,29-30H;1-25,27,29-30H;1-22,25-26H;1-20,22,24-25H;;;;/q4*-2;4*+2

InChIKeyVVSLUQKFSKXABK-UHFFFAOYSA-N

MW3480.37 g/mol

LogP43.47

Rot. Bonds14

About CID 160977316

CID 160977316 (PubChem CID 160977316) has the molecular formula C187H103N25Pt4 and a molecular weight of 3480.37 g/mol.

Molecular Properties

Compound Name	CID 160977316
PubChem CID	160977316
Molecular Formula	C187H103N25Pt4
Molecular Weight	3480.37 g/mol
Exact Mass	3477.74
IUPAC Name	—
SMILES	[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2c3[c-]c(-c4cnc5cc6ccccc6cc5n4)cnc3c3cc4ccccc4cc32)ccc2c3cc(-c4ccccc4)ccc3n(-c3ccccn3)c12.[c-]1c(-n2c3[c-]c(-c4cnc5cc6ccccc6cc5n4)cnc3c3cc4ccccc4cc32)ccc2c3ccccc3n(-c3cc(-c4ccccc4)ccn3)c12.[c-]1c(-n2c3[c-]c(-c4cnc5cc6ccccc6cc5n4)cnc3c3cc4ccccc4cc32)ccc2c3ccccc3n(-c3ccccn3)c12.[c-]1c(-n2c3[c-]c(-c4cnccn4)cnc3c3c4ccccc4ccc32)ccc2c3c4ccccc4ccc3n(-c3cc4ccccc4nn3)c12
InChI	InChI=1S/2C50H28N6.C44H24N6.C43H23N7.4Pt/c1-2-10-31(11-3-1)36-17-20-45-40(22-36)39-19-18-38(28-47(39)56(45)49-16-8-9-21-51-49)55-46-26-35-15-7-4-12-32(35)23-41(46)50-48(55)27-37(29-53-50)44-30-52-42-24-33-13-5-6-14-34(33)25-43(42)54-44;1-2-10-31(11-3-1)36-20-21-51-49(27-36)56-45-17-9-8-16-39(45)40-19-18-38(28-47(40)56)55-46-25-35-15-7-4-12-32(35)22-41(46)50-48(55)26-37(29-53-50)44-30-52-42-23-33-13-5-6-14-34(33)24-43(42)54-44;1-4-12-30-22-40-35(19-27(30)9-1)44-42(23-31(25-47-44)38-26-46-36-20-28-10-2-3-11-29(28)21-37(36)48-38)49(40)32-16-17-34-33-13-5-6-14-39(33)50(41(34)24-32)43-15-7-8-18-45-43;1-4-10-31-26(7-1)13-17-36-41(31)33-16-15-30(23-38(33)50(36)40-22-28-9-3-6-12-34(28)47-48-40)49-37-18-14-27-8-2-5-11-32(27)42(37)43-39(49)21-29(24-46-43)35-25-44-19-20-45-35;;;;/h1-26,29-30H;1-25,27,29-30H;1-22,25-26H;1-20,22,24-25H;;;;/q4-2;4+2
InChIKey	VVSLUQKFSKXABK-UHFFFAOYSA-N
XLogP	43.47
TPSA	258.57 Å²
H-Bond Donors
H-Bond Acceptors	25
Rotatable Bonds	14
Heavy Atoms	216
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3480.37
LogP ≤ 5	43.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160977316?

The IUPAC name of CID 160977316 (CID 160977316) is not available.

What is the SMILES notation for CID 160977316?

The canonical SMILES for CID 160977316 is [Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2c3[c-]c(-c4cnc5cc6ccccc6cc5n4)cnc3c3cc4ccccc4cc32)ccc2c3cc(-c4ccccc4)ccc3n(-c3ccccn3)c12.[c-]1c(-n2c3[c-]c(-c4cnc5cc6ccccc6cc5n4)cnc3c3cc4ccccc4cc32)ccc2c3ccccc3n(-c3cc(-c4ccccc4)ccn3)c12.[c-]1c(-n2c3[c-]c(-c4cnc5cc6ccccc6cc5n4)cnc3c3cc4ccccc4cc32)ccc2c3ccccc3n(-c3ccccn3)c12.[c-]1c(-n2c3[c-]c(-c4cnccn4)cnc3c3c4ccccc4ccc32)ccc2c3c4ccccc4ccc3n(-c3cc4ccccc4nn3)c12.

What is the InChIKey of CID 160977316?

The InChIKey is VVSLUQKFSKXABK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H28N6.C44H24N6.C43H23N7.4Pt/c1-2-10-31(11-3-1)36-17-20-45-40(22-36)39-19-18-38(28-47(39)56(45)49-16-8-9-21-51-49)55-46-26-35-15-7-4-12-32(35)23-41(46)50-48(55)27-37(29-53-50)44-30-52-42-24-33-13-5-6-14-34(33)25-43(42)54-44;1-2-10-31(11-3-1)36-20-21-51-49(27-36)56-45-17-9-8-16-39(45)40-19-18-38(28-47(40)56)55-46-25-35-15-7-4-12-32(35)22-41(46)50-48(55)26-37(29-53-50)44-30-52-42-23-33-13-5-6-14-34(33)24-43(42)54-44;1-4-12-30-22-40-35(19-27(30)9-1)44-42(23-31(25-47-44)38-26-46-36-20-28-10-2-3-11-29(28)21-37(36)48-38)49(40)32-16-17-34-33-13-5-6-14-39(33)50(41(34)24-32)43-15-7-8-18-45-43;1-4-10-31-26(7-1)13-17-36-41(31)33-16-15-30(23-38(33)50(36)40-22-28-9-3-6-12-34(28)47-48-40)49-37-18-14-27-8-2-5-11-32(27)42(37)43-39(49)21-29(24-46-43)35-25-44-19-20-45-35;;;;/h1-26,29-30H;1-25,27,29-30H;1-22,25-26H;1-20,22,24-25H;;;;/q4*-2;4*+2.

What are the key properties of CID 160977316?

CID 160977316 has a molecular weight of 3480.37 g/mol, XLogP of 43.47, 14 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160977316 is sourced from PubChem (CID 160977316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).