CID 163785599

C172H99BrN20O4Pt — CID 163785599

IUPAC—
SMILESBrc1ccc2c3cccc4c5cccnc5n(c2c1)c34.Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c5cccnc5n3c24)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1ncccc21.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccc8c9cccnc9n(c6c5)c78)ccc4c4cccnc4n3c2-c2ccccc2)cc1.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccc8c9cccnc9n(c6c5)c78)ccc4c4cccnc4n3c2-c2ccccc2)cc1
InChIInChI=1S/2C43H25N5O.C43H23N5O.C26H17N3O.C17H9BrN2.Pt/c3*1-3-10-26(11-4-1)38-39(27-12-5-2-6-13-27)48-42-34(16-8-23-45-42)30-20-18-28(24-36(30)43(48)46-38)49-29-19-21-31-32-14-7-15-33-35-17-9-22-44-41(35)47(40(32)33)37(31)25-29;30-19-13-14-20-21-12-7-15-27-25(21)29-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)28-26(29)22(20)16-19;18-10-6-7-11-12-3-1-4-13-14-5-2-8-19-17(14)20(16(12)13)15(11)9-10;/h2*1-25H;1-23H;1-16,30H;1-9H;/q;;-2;;;+2
InChIKeyNFNQJVUXLXBDGX-UHFFFAOYSA-N
MW2784.80 g/mol
LogP42.79
Rot. Bonds14

About CID 163785599

CID 163785599 (PubChem CID 163785599) has the molecular formula C172H99BrN20O4Pt and a molecular weight of 2784.80 g/mol.

Molecular Properties

Compound NameCID 163785599
PubChem CID163785599
Molecular FormulaC172H99BrN20O4Pt
Molecular Weight2784.80 g/mol
Exact Mass2781.70
IUPAC Name—
SMILESBrc1ccc2c3cccc4c5cccnc5n(c2c1)c34.Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c5cccnc5n3c24)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1ncccc21.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccc8c9cccnc9n(c6c5)c78)ccc4c4cccnc4n3c2-c2ccccc2)cc1.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccc8c9cccnc9n(c6c5)c78)ccc4c4cccnc4n3c2-c2ccccc2)cc1
InChIInChI=1S/2C43H25N5O.C43H23N5O.C26H17N3O.C17H9BrN2.Pt/c3*1-3-10-26(11-4-1)38-39(27-12-5-2-6-13-27)48-42-34(16-8-23-45-42)30-20-18-28(24-36(30)43(48)46-38)49-29-19-21-31-32-14-7-15-33-35-17-9-22-44-41(35)47(40(32)33)37(31)25-29;30-19-13-14-20-21-12-7-15-27-25(21)29-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)28-26(29)22(20)16-19;18-10-6-7-11-12-3-1-4-13-14-5-2-8-19-17(14)20(16(12)13)15(11)9-10;/h2*1-25H;1-23H;1-16,30H;1-9H;/q;;-2;;;+2
InChIKeyNFNQJVUXLXBDGX-UHFFFAOYSA-N
XLogP42.79
TPSA237.88 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002784.80
LogP ≤ 542.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

CID 161357627
CID 161357627
CID 164703969
CID 164703969
CID 164704152
CID 164704152
11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-2,3-diphenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 164703973
CID 164704085
CID 164704085
CID 164704100
CID 164704100
CID 160896709
CID 160896709
CID 163477101
CID 163477101
9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 163565624
6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
CID 163966434
9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 163782599
CID 164703846
CID 164703846

Frequently Asked Questions

What is the IUPAC name of CID 163785599?
The IUPAC name of CID 163785599 (CID 163785599) is not available.
What is the SMILES notation for CID 163785599?
The canonical SMILES for CID 163785599 is Brc1ccc2c3cccc4c5cccnc5n(c2c1)c34.Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c5cccnc5n3c24)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1ncccc21.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccc8c9cccnc9n(c6c5)c78)ccc4c4cccnc4n3c2-c2ccccc2)cc1.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccc8c9cccnc9n(c6c5)c78)ccc4c4cccnc4n3c2-c2ccccc2)cc1.
What is the InChIKey of CID 163785599?
The InChIKey is NFNQJVUXLXBDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H25N5O.C43H23N5O.C26H17N3O.C17H9BrN2.Pt/c3*1-3-10-26(11-4-1)38-39(27-12-5-2-6-13-27)48-42-34(16-8-23-45-42)30-20-18-28(24-36(30)43(48)46-38)49-29-19-21-31-32-14-7-15-33-35-17-9-22-44-41(35)47(40(32)33)37(31)25-29;30-19-13-14-20-21-12-7-15-27-25(21)29-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)28-26(29)22(20)16-19;18-10-6-7-11-12-3-1-4-13-14-5-2-8-19-17(14)20(16(12)13)15(11)9-10;/h2*1-25H;1-23H;1-16,30H;1-9H;/q;;-2;;;+2.
What are the key properties of CID 163785599?
CID 163785599 has a molecular weight of 2784.80 g/mol, XLogP of 42.79, 14 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163785599 is sourced from PubChem (CID 163785599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).