CID 163608710

C162H113B4F3N18Pt4-8 — CID 163608710

IUPAC—
SMILESCN1C=CN2C1=[Pt]=C1N(C)N=CN1c1[c-]c(ccc1)B(c1c(-c3ccccc3)cccc1-c1ccccc1)c1[c-]c2ccc1.Cn1ccn(-c2[c-]c(B(c3[c-]c(-n4ccnn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].Cn1ccn(-c2[c-]c(B(c3[c-]c(-n4nnc5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].FC(F)(F)c1ccc(-n2c(=[Pt])n(-c3[c-]c(B(c4[c-]c(-c5ccccn5)ccc4)c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3)c3ccccc32)cc1
InChIInChI=1S/C49H31BF3N3.C40H28BN5.C37H28BN5.C36H26BN5.4Pt/c51-49(52,53)38-27-29-41(30-28-38)55-34-56(47-26-8-7-25-46(47)55)42-21-12-20-40(33-42)50(39-19-11-18-37(32-39)45-24-9-10-31-54-45)48-43(35-14-3-1-4-15-35)22-13-23-44(48)36-16-5-2-6-17-36;1-44-25-26-45(29-44)34-19-10-17-32(27-34)41(33-18-11-20-35(28-33)46-39-24-9-8-23-38(39)42-43-46)40-36(30-13-4-2-5-14-30)21-12-22-37(40)31-15-6-3-7-16-31;1-40-22-23-42(27-40)33-18-9-16-31(24-33)38(32-17-10-19-34(25-32)43-26-39-41(2)28-43)37-35(29-12-5-3-6-13-29)20-11-21-36(37)30-14-7-4-8-15-30;1-40-23-24-41(27-40)32-17-8-15-30(25-32)37(31-16-9-18-33(26-31)42-22-21-38-39-42)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;;;;
InChIKeyONVKXXSTFFTTGI-UHFFFAOYSA-N
MW3192.37 g/mol
LogP25.36
Rot. Bonds25

About CID 163608710

CID 163608710 (PubChem CID 163608710) has the molecular formula C162H113B4F3N18Pt4-8 and a molecular weight of 3192.37 g/mol.

Molecular Properties

Compound NameCID 163608710
PubChem CID163608710
Molecular FormulaC162H113B4F3N18Pt4-8
Molecular Weight3192.37 g/mol
Exact Mass3190.84
IUPAC Name—
SMILESCN1C=CN2C1=[Pt]=C1N(C)N=CN1c1[c-]c(ccc1)B(c1c(-c3ccccc3)cccc1-c1ccccc1)c1[c-]c2ccc1.Cn1ccn(-c2[c-]c(B(c3[c-]c(-n4ccnn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].Cn1ccn(-c2[c-]c(B(c3[c-]c(-n4nnc5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].FC(F)(F)c1ccc(-n2c(=[Pt])n(-c3[c-]c(B(c4[c-]c(-c5ccccn5)ccc4)c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3)c3ccccc32)cc1
InChIInChI=1S/C49H31BF3N3.C40H28BN5.C37H28BN5.C36H26BN5.4Pt/c51-49(52,53)38-27-29-41(30-28-38)55-34-56(47-26-8-7-25-46(47)55)42-21-12-20-40(33-42)50(39-19-11-18-37(32-39)45-24-9-10-31-54-45)48-43(35-14-3-1-4-15-35)22-13-23-44(48)36-16-5-2-6-17-36;1-44-25-26-45(29-44)34-19-10-17-32(27-34)41(33-18-11-20-35(28-33)46-39-24-9-8-23-38(39)42-43-46)40-36(30-13-4-2-5-14-30)21-12-22-37(40)31-15-6-3-7-16-31;1-40-22-23-42(27-40)33-18-9-16-31(24-33)38(32-17-10-19-34(25-32)43-26-39-41(2)28-43)37-35(29-12-5-3-6-13-29)20-11-21-36(37)30-14-7-4-8-15-30;1-40-23-24-41(27-40)32-17-8-15-30(25-32)37(31-16-9-18-33(26-31)42-22-21-38-39-42)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;;;;
InChIKeyONVKXXSTFFTTGI-UHFFFAOYSA-N
XLogP25.36
TPSA129.21 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003192.37
LogP ≤ 525.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 163608710?
The IUPAC name of CID 163608710 (CID 163608710) is not available.
What is the SMILES notation for CID 163608710?
The canonical SMILES for CID 163608710 is CN1C=CN2C1=[Pt]=C1N(C)N=CN1c1[c-]c(ccc1)B(c1c(-c3ccccc3)cccc1-c1ccccc1)c1[c-]c2ccc1.Cn1ccn(-c2[c-]c(B(c3[c-]c(-n4ccnn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].Cn1ccn(-c2[c-]c(B(c3[c-]c(-n4nnc5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1=[Pt].FC(F)(F)c1ccc(-n2c(=[Pt])n(-c3[c-]c(B(c4[c-]c(-c5ccccn5)ccc4)c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3)c3ccccc32)cc1.
What is the InChIKey of CID 163608710?
The InChIKey is ONVKXXSTFFTTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31BF3N3.C40H28BN5.C37H28BN5.C36H26BN5.4Pt/c51-49(52,53)38-27-29-41(30-28-38)55-34-56(47-26-8-7-25-46(47)55)42-21-12-20-40(33-42)50(39-19-11-18-37(32-39)45-24-9-10-31-54-45)48-43(35-14-3-1-4-15-35)22-13-23-44(48)36-16-5-2-6-17-36;1-44-25-26-45(29-44)34-19-10-17-32(27-34)41(33-18-11-20-35(28-33)46-39-24-9-8-23-38(39)42-43-46)40-36(30-13-4-2-5-14-30)21-12-22-37(40)31-15-6-3-7-16-31;1-40-22-23-42(27-40)33-18-9-16-31(24-33)38(32-17-10-19-34(25-32)43-26-39-41(2)28-43)37-35(29-12-5-3-6-13-29)20-11-21-36(37)30-14-7-4-8-15-30;1-40-23-24-41(27-40)32-17-8-15-30(25-32)37(31-16-9-18-33(26-31)42-22-21-38-39-42)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 163608710?
CID 163608710 has a molecular weight of 3192.37 g/mol, XLogP of 25.36, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163608710 is sourced from PubChem (CID 163608710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).