CID 163690461

C162H113F3N22Pt4-8 — CID 163690461

IUPAC—
SMILESCN1C=CN2C1=[Pt]=C1N(C)N=CN1c1[c-]c(ccc1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1[c-]c2ccc1.Cn1ccn(-c2[c-]c(N(c3[c-]c(-n4ccnn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].Cn1ccn(-c2[c-]c(N(c3[c-]c(-n4nnc5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].FC(F)(F)c1ccc(-n2c(=[Pt])n(-c3[c-]c(N(c4[c-]c(-c5ccccn5)ccc4)c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3)c3ccccc32)cc1
InChIInChI=1S/C49H31F3N4.C40H28N6.C37H28N6.C36H26N6.4Pt/c50-49(51,52)38-27-29-39(30-28-38)54-34-55(47-26-8-7-25-46(47)54)40-19-12-21-42(33-40)56(41-20-11-18-37(32-41)45-24-9-10-31-53-45)48-43(35-14-3-1-4-15-35)22-13-23-44(48)36-16-5-2-6-17-36;1-43-25-26-44(29-43)32-17-10-18-33(27-32)45(34-19-11-20-35(28-34)46-39-24-9-8-23-38(39)41-42-46)40-36(30-13-4-2-5-14-30)21-12-22-37(40)31-15-6-3-7-16-31;1-39-22-23-41(27-39)31-16-9-18-33(24-31)43(34-19-10-17-32(25-34)42-26-38-40(2)28-42)37-35(29-12-5-3-6-13-29)20-11-21-36(37)30-14-7-4-8-15-30;1-39-23-24-40(27-39)30-15-8-17-32(25-30)42(33-18-9-16-31(26-33)41-22-21-37-38-41)36-34(28-11-4-2-5-12-28)19-10-20-35(36)29-13-6-3-7-14-29;;;;/h1-31H;2-26H,1H3;3-23,26H,1-2H3;2-24H,1H3;;;;/q4*-2;;;;
InChIKeyIHZUKUXBPQONKB-UHFFFAOYSA-N
MW3205.15 g/mol
LogP37.18
Rot. Bonds25

About CID 163690461

CID 163690461 (PubChem CID 163690461) has the molecular formula C162H113F3N22Pt4-8 and a molecular weight of 3205.15 g/mol.

Molecular Properties

Compound NameCID 163690461
PubChem CID163690461
Molecular FormulaC162H113F3N22Pt4-8
Molecular Weight3205.15 g/mol
Exact Mass3202.81
IUPAC Name—
SMILESCN1C=CN2C1=[Pt]=C1N(C)N=CN1c1[c-]c(ccc1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1[c-]c2ccc1.Cn1ccn(-c2[c-]c(N(c3[c-]c(-n4ccnn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].Cn1ccn(-c2[c-]c(N(c3[c-]c(-n4nnc5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].FC(F)(F)c1ccc(-n2c(=[Pt])n(-c3[c-]c(N(c4[c-]c(-c5ccccn5)ccc4)c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3)c3ccccc32)cc1
InChIInChI=1S/C49H31F3N4.C40H28N6.C37H28N6.C36H26N6.4Pt/c50-49(51,52)38-27-29-39(30-28-38)54-34-55(47-26-8-7-25-46(47)54)40-19-12-21-42(33-40)56(41-20-11-18-37(32-41)45-24-9-10-31-53-45)48-43(35-14-3-1-4-15-35)22-13-23-44(48)36-16-5-2-6-17-36;1-43-25-26-44(29-43)32-17-10-18-33(27-32)45(34-19-11-20-35(28-34)46-39-24-9-8-23-38(39)41-42-46)40-36(30-13-4-2-5-14-30)21-12-22-37(40)31-15-6-3-7-16-31;1-39-22-23-41(27-39)31-16-9-18-33(24-31)43(34-19-10-17-32(25-34)42-26-38-40(2)28-42)37-35(29-12-5-3-6-13-29)20-11-21-36(37)30-14-7-4-8-15-30;1-39-23-24-40(27-39)30-15-8-17-32(25-30)42(33-18-9-16-31(26-33)41-22-21-37-38-41)36-34(28-11-4-2-5-12-28)19-10-20-35(36)29-13-6-3-7-14-29;;;;/h1-31H;2-26H,1H3;3-23,26H,1-2H3;2-24H,1H3;;;;/q4*-2;;;;
InChIKeyIHZUKUXBPQONKB-UHFFFAOYSA-N
XLogP37.18
TPSA142.17 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003205.15
LogP ≤ 537.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163690461?
The IUPAC name of CID 163690461 (CID 163690461) is not available.
What is the SMILES notation for CID 163690461?
The canonical SMILES for CID 163690461 is CN1C=CN2C1=[Pt]=C1N(C)N=CN1c1[c-]c(ccc1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1[c-]c2ccc1.Cn1ccn(-c2[c-]c(N(c3[c-]c(-n4ccnn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].Cn1ccn(-c2[c-]c(N(c3[c-]c(-n4nnc5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].FC(F)(F)c1ccc(-n2c(=[Pt])n(-c3[c-]c(N(c4[c-]c(-c5ccccn5)ccc4)c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3)c3ccccc32)cc1.
What is the InChIKey of CID 163690461?
The InChIKey is IHZUKUXBPQONKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31F3N4.C40H28N6.C37H28N6.C36H26N6.4Pt/c50-49(51,52)38-27-29-39(30-28-38)54-34-55(47-26-8-7-25-46(47)54)40-19-12-21-42(33-40)56(41-20-11-18-37(32-41)45-24-9-10-31-53-45)48-43(35-14-3-1-4-15-35)22-13-23-44(48)36-16-5-2-6-17-36;1-43-25-26-44(29-43)32-17-10-18-33(27-32)45(34-19-11-20-35(28-34)46-39-24-9-8-23-38(39)41-42-46)40-36(30-13-4-2-5-14-30)21-12-22-37(40)31-15-6-3-7-16-31;1-39-22-23-41(27-39)31-16-9-18-33(24-31)43(34-19-10-17-32(25-34)42-26-38-40(2)28-42)37-35(29-12-5-3-6-13-29)20-11-21-36(37)30-14-7-4-8-15-30;1-39-23-24-40(27-39)30-15-8-17-32(25-30)42(33-18-9-16-31(26-33)41-22-21-37-38-41)36-34(28-11-4-2-5-12-28)19-10-20-35(36)29-13-6-3-7-14-29;;;;/h1-31H;2-26H,1H3;3-23,26H,1-2H3;2-24H,1H3;;;;/q4*-2;;;;.
What are the key properties of CID 163690461?
CID 163690461 has a molecular weight of 3205.15 g/mol, XLogP of 37.18, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163690461 is sourced from PubChem (CID 163690461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).