CID 161173031

C142H144B2BrN9O5Pt- — CID 161173031

IUPAC—
SMILESC.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3[c-]c(-c4cc(-c5ccccc5)ccn4)cc(-c4ccccc4)c3)cccn12.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccn12.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(Br)cccn12.[B].[Pt]
InChIInChI=1S/C45H43N3O.C45H42N3O.C29H28BNO2.C22H27BrN2O.CH4.B.Pt/c2*1-29-41(38-27-36(44(2,3)4)28-39(42(38)49)45(5,6)7)47-43-37(19-14-22-48(29)43)34-23-33(31-17-12-9-13-18-31)24-35(25-34)40-26-32(20-21-46-40)30-15-10-8-11-16-30;1-28(2)29(3,4)33-30(32-28)26-18-24(22-13-9-6-10-14-22)17-25(19-26)27-20-23(15-16-31-27)21-11-7-5-8-12-21;1-13-18(24-20-17(23)9-8-10-25(13)20)15-11-14(21(2,3)4)12-16(19(15)26)22(5,6)7;;;/h8-28,49H,1-7H3;8-24,26-28,49H,1-7H3;5-20H,1-4H3;8-12,26H,1-7H3;1H4;;/q;-1;;;;;
InChIKeyDMXMTUCUSRZYOE-UHFFFAOYSA-N
MW2353.38 g/mol
LogP36.15
Rot. Bonds15

About CID 161173031

CID 161173031 (PubChem CID 161173031) has the molecular formula C142H144B2BrN9O5Pt- and a molecular weight of 2353.38 g/mol.

Molecular Properties

Compound NameCID 161173031
PubChem CID161173031
Molecular FormulaC142H144B2BrN9O5Pt-
Molecular Weight2353.38 g/mol
Exact Mass2351.03
IUPAC Name—
SMILESC.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3[c-]c(-c4cc(-c5ccccc5)ccn4)cc(-c4ccccc4)c3)cccn12.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccn12.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(Br)cccn12.[B].[Pt]
InChIInChI=1S/C45H43N3O.C45H42N3O.C29H28BNO2.C22H27BrN2O.CH4.B.Pt/c2*1-29-41(38-27-36(44(2,3)4)28-39(42(38)49)45(5,6)7)47-43-37(19-14-22-48(29)43)34-23-33(31-17-12-9-13-18-31)24-35(25-34)40-26-32(20-21-46-40)30-15-10-8-11-16-30;1-28(2)29(3,4)33-30(32-28)26-18-24(22-13-9-6-10-14-22)17-25(19-26)27-20-23(15-16-31-27)21-11-7-5-8-12-21;1-13-18(24-20-17(23)9-8-10-25(13)20)15-11-14(21(2,3)4)12-16(19(15)26)22(5,6)7;;;/h8-28,49H,1-7H3;8-24,26-28,49H,1-7H3;5-20H,1-4H3;8-12,26H,1-7H3;1H4;;/q;-1;;;;;
InChIKeyDMXMTUCUSRZYOE-UHFFFAOYSA-N
XLogP36.15
TPSA169.72 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002353.38
LogP ≤ 536.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161173031?
The IUPAC name of CID 161173031 (CID 161173031) is not available.
What is the SMILES notation for CID 161173031?
The canonical SMILES for CID 161173031 is C.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3[c-]c(-c4cc(-c5ccccc5)ccn4)cc(-c4ccccc4)c3)cccn12.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)ccn4)c3)cccn12.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(Br)cccn12.[B].[Pt].
What is the InChIKey of CID 161173031?
The InChIKey is DMXMTUCUSRZYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N3O.C45H42N3O.C29H28BNO2.C22H27BrN2O.CH4.B.Pt/c2*1-29-41(38-27-36(44(2,3)4)28-39(42(38)49)45(5,6)7)47-43-37(19-14-22-48(29)43)34-23-33(31-17-12-9-13-18-31)24-35(25-34)40-26-32(20-21-46-40)30-15-10-8-11-16-30;1-28(2)29(3,4)33-30(32-28)26-18-24(22-13-9-6-10-14-22)17-25(19-26)27-20-23(15-16-31-27)21-11-7-5-8-12-21;1-13-18(24-20-17(23)9-8-10-25(13)20)15-11-14(21(2,3)4)12-16(19(15)26)22(5,6)7;;;/h8-28,49H,1-7H3;8-24,26-28,49H,1-7H3;5-20H,1-4H3;8-12,26H,1-7H3;1H4;;/q;-1;;;;;.
What are the key properties of CID 161173031?
CID 161173031 has a molecular weight of 2353.38 g/mol, XLogP of 36.15, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161173031 is sourced from PubChem (CID 161173031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).