CID 157162947

C151H104N18Pt4 — CID 157162947

IUPAC—

SMILESCC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c(-c3ccccn3)ccc2)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c(-c3ccccn3)cnc2)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)c2ccccc2n2ccnc32)c2ccccc21.CC1(C)c2ccc(-n3c4ccccc4c4cccnc43)[c-]c2N(c2[c-]c(-c3ccccn3)ccc2)c2ccccc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2]

InChIInChI=1S/C41H27N5.2C37H26N4.C36H25N5.4Pt/c1-41(2)32-13-5-8-16-36(32)45(26-18-19-27-28-11-3-6-14-34(28)44-22-21-43-40(44)31(27)23-26)38-25-37-30(24-33(38)41)29-12-4-7-15-35(29)46(37)39-17-9-10-20-42-39;1-37(2)29-15-4-6-18-33(29)40(26-13-11-12-25(22-26)31-16-7-9-20-38-31)35-24-34-28(23-30(35)37)27-14-3-5-17-32(27)41(34)36-19-8-10-21-39-36;1-37(2)30-15-4-6-18-34(30)40(26-12-9-11-25(23-26)32-16-7-8-21-38-32)35-24-27(19-20-31(35)37)41-33-17-5-3-13-28(33)29-14-10-22-39-36(29)41;1-36(2)28-12-4-6-15-32(28)40(25-19-24(22-37-23-25)30-13-7-9-17-38-30)34-21-33-27(20-29(34)36)26-11-3-5-14-31(26)41(33)35-16-8-10-18-39-35;;;;/h3-22,24H,1-2H3;3-21,23H,1-2H3;3-22H,1-2H3;3-18,20,22-23H,1-2H3;;;;/q4*-2;4*+2

InChIKeyWWHXYOIYUHEPHF-UHFFFAOYSA-N

MW2950.93 g/mol

LogP36.08

Rot. Bonds11

About CID 157162947

CID 157162947 (PubChem CID 157162947) has the molecular formula C151H104N18Pt4 and a molecular weight of 2950.93 g/mol.

Molecular Properties

Compound Name	CID 157162947
PubChem CID	157162947
Molecular Formula	C151H104N18Pt4
Molecular Weight	2950.93 g/mol
Exact Mass	2948.73
IUPAC Name	—
SMILES	CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c(-c3ccccn3)ccc2)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c(-c3ccccn3)cnc2)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)c2ccccc2n2ccnc32)c2ccccc21.CC1(C)c2ccc(-n3c4ccccc4c4cccnc43)[c-]c2N(c2[c-]c(-c3ccccn3)ccc2)c2ccccc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChI	InChI=1S/C41H27N5.2C37H26N4.C36H25N5.4Pt/c1-41(2)32-13-5-8-16-36(32)45(26-18-19-27-28-11-3-6-14-34(28)44-22-21-43-40(44)31(27)23-26)38-25-37-30(24-33(38)41)29-12-4-7-15-35(29)46(37)39-17-9-10-20-42-39;1-37(2)29-15-4-6-18-33(29)40(26-13-11-12-25(22-26)31-16-7-9-20-38-31)35-24-34-28(23-30(35)37)27-14-3-5-17-32(27)41(34)36-19-8-10-21-39-36;1-37(2)30-15-4-6-18-34(30)40(26-12-9-11-25(23-26)32-16-7-8-21-38-32)35-24-27(19-20-31(35)37)41-33-17-5-3-13-28(33)29-14-10-22-39-36(29)41;1-36(2)28-12-4-6-15-32(28)40(25-19-24(22-37-23-25)30-13-7-9-17-38-30)34-21-33-27(20-29(34)36)26-11-3-5-14-31(26)41(33)35-16-8-10-18-39-35;;;;/h3-22,24H,1-2H3;3-21,23H,1-2H3;3-22H,1-2H3;3-18,20,22-23H,1-2H3;;;;/q4-2;4+2
InChIKey	WWHXYOIYUHEPHF-UHFFFAOYSA-N
XLogP	36.08
TPSA	153.10 Å²
H-Bond Donors
H-Bond Acceptors	18
Rotatable Bonds	11
Heavy Atoms	173
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2950.93
LogP ≤ 5	36.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157162947?

The IUPAC name of CID 157162947 (CID 157162947) is not available.

What is the SMILES notation for CID 157162947?

The canonical SMILES for CID 157162947 is CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c(-c3ccccn3)ccc2)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c(-c3ccccn3)cnc2)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)c2ccccc2n2ccnc32)c2ccccc21.CC1(C)c2ccc(-n3c4ccccc4c4cccnc43)[c-]c2N(c2[c-]c(-c3ccccn3)ccc2)c2ccccc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 157162947?

The InChIKey is WWHXYOIYUHEPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N5.2C37H26N4.C36H25N5.4Pt/c1-41(2)32-13-5-8-16-36(32)45(26-18-19-27-28-11-3-6-14-34(28)44-22-21-43-40(44)31(27)23-26)38-25-37-30(24-33(38)41)29-12-4-7-15-35(29)46(37)39-17-9-10-20-42-39;1-37(2)29-15-4-6-18-33(29)40(26-13-11-12-25(22-26)31-16-7-9-20-38-31)35-24-34-28(23-30(35)37)27-14-3-5-17-32(27)41(34)36-19-8-10-21-39-36;1-37(2)30-15-4-6-18-34(30)40(26-12-9-11-25(23-26)32-16-7-8-21-38-32)35-24-27(19-20-31(35)37)41-33-17-5-3-13-28(33)29-14-10-22-39-36(29)41;1-36(2)28-12-4-6-15-32(28)40(25-19-24(22-37-23-25)30-13-7-9-17-38-30)34-21-33-27(20-29(34)36)26-11-3-5-14-31(26)41(33)35-16-8-10-18-39-35;;;;/h3-22,24H,1-2H3;3-21,23H,1-2H3;3-22H,1-2H3;3-18,20,22-23H,1-2H3;;;;/q4*-2;4*+2.

What are the key properties of CID 157162947?

CID 157162947 has a molecular weight of 2950.93 g/mol, XLogP of 36.08, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157162947 is sourced from PubChem (CID 157162947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).