CID 161171444

C196H156B4N20O6Pt4-4 — CID 161171444

IUPAC—

SMILESC.C.CC1(C)c2cccc3c4ccc(Oc5[c-]c(N6B(c7ccccc7)N(c7ccccc7)c7cccnc76)ccc5)[c-]c4c4ncc(n4c23)C1(C)C.Cc1cccc(C)c1B1N(c2ccccc2)c2cccnc2N1c1[c-]c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)C(C)(C)C4(C)C)ccc1.Cc1cccc(C)c1B1Oc2cccnc2N1c1[c-]c(Oc2[c-]c(-n3[c-][n+](-c4cccc5c6ccccc6n(-c6ccccc6)c45)c4ccccc43)ccc2)cc(C(C)(C)C)c1.Cc1cccc(C)c1B1Oc2cccnc2N1c1[c-]c(Oc2[c-]c(-n3[c-][n+](-c4cccc5c6ccccc6n(-c6ccccc6)c45)c4ccccc43)ccc2)ccc1.[Pt+2].[Pt+2].[Pt].[Pt]

InChIInChI=1S/C54H42BN5O2.C50H34BN5O2.C46H38BN5O.C44H34BN5O.2CH4.4Pt/c1-36-17-13-18-37(2)51(36)55-60(53-50(62-55)29-16-30-56-53)41-31-38(54(3,4)5)32-43(34-41)61-42-22-14-21-40(33-42)57-35-58(48-27-12-11-26-47(48)57)49-28-15-24-45-44-23-9-10-25-46(44)59(52(45)49)39-19-7-6-8-20-39;1-34-15-10-16-35(2)48(34)51-56(50-47(58-51)29-14-30-52-50)38-20-12-22-40(32-38)57-39-21-11-19-37(31-39)53-33-54(45-27-9-8-26-44(45)53)46-28-13-24-42-41-23-6-7-25-43(41)55(49(42)46)36-17-4-3-5-18-36;1-29-14-10-15-30(2)41(29)47-51(31-16-8-7-9-17-31)39-22-13-25-48-44(39)52(47)32-18-11-19-33(26-32)53-34-23-24-35-36-20-12-21-38-42(36)50-40(46(5,6)45(38,3)4)28-49-43(50)37(35)27-34;1-43(2)37-21-12-20-35-34-24-23-33(27-36(34)41-47-28-39(44(43,3)4)48(41)40(35)37)51-32-19-11-18-31(26-32)50-42-38(22-13-25-46-42)49(30-16-9-6-10-17-30)45(50)29-14-7-5-8-15-29;;;;;;/h6-32H,1-5H3;3-30H,1-2H3;7-25,28H,1-6H3;5-25,28H,1-4H3;2*1H4;;;;/q4*-2;;;;;2*+2

InChIKeyCYLOIPIRYUYORY-UHFFFAOYSA-N

MW3711.10 g/mol

LogP42.81

Rot. Bonds24

About CID 161171444

CID 161171444 (PubChem CID 161171444) has the molecular formula C196H156B4N20O6Pt4-4 and a molecular weight of 3711.10 g/mol.

Molecular Properties

Compound Name	CID 161171444
PubChem CID	161171444
Molecular Formula	C196H156B4N20O6Pt4-4
Molecular Weight	3711.10 g/mol
Exact Mass	3709.15
IUPAC Name	—
SMILES	C.C.CC1(C)c2cccc3c4ccc(Oc5[c-]c(N6B(c7ccccc7)N(c7ccccc7)c7cccnc76)ccc5)[c-]c4c4ncc(n4c23)C1(C)C.Cc1cccc(C)c1B1N(c2ccccc2)c2cccnc2N1c1[c-]c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)C(C)(C)C4(C)C)ccc1.Cc1cccc(C)c1B1Oc2cccnc2N1c1[c-]c(Oc2[c-]c(-n3[c-][n+](-c4cccc5c6ccccc6n(-c6ccccc6)c45)c4ccccc43)ccc2)cc(C(C)(C)C)c1.Cc1cccc(C)c1B1Oc2cccnc2N1c1[c-]c(Oc2[c-]c(-n3[c-][n+](-c4cccc5c6ccccc6n(-c6ccccc6)c45)c4ccccc43)ccc2)ccc1.[Pt+2].[Pt+2].[Pt].[Pt]
InChI	InChI=1S/C54H42BN5O2.C50H34BN5O2.C46H38BN5O.C44H34BN5O.2CH4.4Pt/c1-36-17-13-18-37(2)51(36)55-60(53-50(62-55)29-16-30-56-53)41-31-38(54(3,4)5)32-43(34-41)61-42-22-14-21-40(33-42)57-35-58(48-27-12-11-26-47(48)57)49-28-15-24-45-44-23-9-10-25-46(44)59(52(45)49)39-19-7-6-8-20-39;1-34-15-10-16-35(2)48(34)51-56(50-47(58-51)29-14-30-52-50)38-20-12-22-40(32-38)57-39-21-11-19-37(31-39)53-33-54(45-27-9-8-26-44(45)53)46-28-13-24-42-41-23-6-7-25-43(41)55(49(42)46)36-17-4-3-5-18-36;1-29-14-10-15-30(2)41(29)47-51(31-16-8-7-9-17-31)39-22-13-25-48-44(39)52(47)32-18-11-19-33(26-32)53-34-23-24-35-36-20-12-21-38-42(36)50-40(46(5,6)45(38,3)4)28-49-43(50)37(35)27-34;1-43(2)37-21-12-20-35-34-24-23-33(27-36(34)41-47-28-39(44(43,3)4)48(41)40(35)37)51-32-19-11-18-31(26-32)50-42-38(22-13-25-46-42)49(30-16-9-6-10-17-30)45(50)29-14-7-5-8-15-29;;;;;;/h6-32H,1-5H3;3-30H,1-2H3;7-25,28H,1-6H3;5-25,28H,1-4H3;21H4;;;;/q4-2;;;;;2*+2
InChIKey	CYLOIPIRYUYORY-UHFFFAOYSA-N
XLogP	42.81
TPSA	188.46 Å²
H-Bond Donors
H-Bond Acceptors	24
Rotatable Bonds	24
Heavy Atoms	230
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3711.10
LogP ≤ 5	42.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161171444?

The IUPAC name of CID 161171444 (CID 161171444) is not available.

What is the SMILES notation for CID 161171444?

The canonical SMILES for CID 161171444 is C.C.CC1(C)c2cccc3c4ccc(Oc5[c-]c(N6B(c7ccccc7)N(c7ccccc7)c7cccnc76)ccc5)[c-]c4c4ncc(n4c23)C1(C)C.Cc1cccc(C)c1B1N(c2ccccc2)c2cccnc2N1c1[c-]c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)C(C)(C)C4(C)C)ccc1.Cc1cccc(C)c1B1Oc2cccnc2N1c1[c-]c(Oc2[c-]c(-n3[c-][n+](-c4cccc5c6ccccc6n(-c6ccccc6)c45)c4ccccc43)ccc2)cc(C(C)(C)C)c1.Cc1cccc(C)c1B1Oc2cccnc2N1c1[c-]c(Oc2[c-]c(-n3[c-][n+](-c4cccc5c6ccccc6n(-c6ccccc6)c45)c4ccccc43)ccc2)ccc1.[Pt+2].[Pt+2].[Pt].[Pt].

What is the InChIKey of CID 161171444?

The InChIKey is CYLOIPIRYUYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42BN5O2.C50H34BN5O2.C46H38BN5O.C44H34BN5O.2CH4.4Pt/c1-36-17-13-18-37(2)51(36)55-60(53-50(62-55)29-16-30-56-53)41-31-38(54(3,4)5)32-43(34-41)61-42-22-14-21-40(33-42)57-35-58(48-27-12-11-26-47(48)57)49-28-15-24-45-44-23-9-10-25-46(44)59(52(45)49)39-19-7-6-8-20-39;1-34-15-10-16-35(2)48(34)51-56(50-47(58-51)29-14-30-52-50)38-20-12-22-40(32-38)57-39-21-11-19-37(31-39)53-33-54(45-27-9-8-26-44(45)53)46-28-13-24-42-41-23-6-7-25-43(41)55(49(42)46)36-17-4-3-5-18-36;1-29-14-10-15-30(2)41(29)47-51(31-16-8-7-9-17-31)39-22-13-25-48-44(39)52(47)32-18-11-19-33(26-32)53-34-23-24-35-36-20-12-21-38-42(36)50-40(46(5,6)45(38,3)4)28-49-43(50)37(35)27-34;1-43(2)37-21-12-20-35-34-24-23-33(27-36(34)41-47-28-39(44(43,3)4)48(41)40(35)37)51-32-19-11-18-31(26-32)50-42-38(22-13-25-46-42)49(30-16-9-6-10-17-30)45(50)29-14-7-5-8-15-29;;;;;;/h6-32H,1-5H3;3-30H,1-2H3;7-25,28H,1-6H3;5-25,28H,1-4H3;2*1H4;;;;/q4*-2;;;;;2*+2.

What are the key properties of CID 161171444?

CID 161171444 has a molecular weight of 3711.10 g/mol, XLogP of 42.81, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161171444 is sourced from PubChem (CID 161171444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).