CID 160660819

C184H150B4N20O4Pt4 — CID 160660819

IUPAC—

SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N(c4ccccc4)B(c4ccccc4)N5c4ccccn4)ccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N(c4ccccc4)B4c6ccccc6-c6cccnc6N45)ccc3c3ccccc32)c1.Cc1cccc(C)c1B1N(c2cc(C(C)(C)C)ccn2)c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2N1c1ccccc1.Cc1cccc(C)c1B1N(c2ccccn2)c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2N1c1ccccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]

InChIInChI=1S/C50H46BN5O.C46H38BN5O.C44H32BN5O.C44H34BN5O.4Pt/c1-33-15-14-16-34(2)48(33)51-55(37-17-10-9-11-18-37)43-24-22-39(32-45(43)56(51)47-30-36(26-28-53-47)50(6,7)8)57-38-21-23-41-40-19-12-13-20-42(40)54(44(41)31-38)46-29-35(25-27-52-46)49(3,4)5;1-31-14-13-15-32(2)45(31)47-51(34-16-7-6-8-17-34)40-24-22-36(30-42(40)52(47)43-20-11-12-26-48-43)53-35-21-23-38-37-18-9-10-19-39(37)50(41(38)29-35)44-28-33(25-27-49-44)46(3,4)5;1-44(2,3)29-23-25-46-42(26-29)48-38-18-10-8-15-34(38)35-21-19-31(27-40(35)48)51-32-20-22-39-41(28-32)50-43-36(16-11-24-47-43)33-14-7-9-17-37(33)45(50)49(39)30-12-5-4-6-13-30;1-44(2,3)31-25-27-47-43(28-31)48-38-19-11-10-18-36(38)37-23-21-34(29-40(37)48)51-35-22-24-39-41(30-35)50(42-20-12-13-26-46-42)45(32-14-6-4-7-15-32)49(39)33-16-8-5-9-17-33;;;;/h9-30H,1-8H3;6-28H,1-5H3;4-26H,1-3H3;4-28H,1-3H3;;;;/q4*-2;4*+2

InChIKeyAFFYUNAXPVIZES-UHFFFAOYSA-N

MW3528.92 g/mol

LogP42.30

Rot. Bonds22

About CID 160660819

CID 160660819 (PubChem CID 160660819) has the molecular formula C184H150B4N20O4Pt4 and a molecular weight of 3528.92 g/mol.

Molecular Properties

Compound Name	CID 160660819
PubChem CID	160660819
Molecular Formula	C184H150B4N20O4Pt4
Molecular Weight	3528.92 g/mol
Exact Mass	3527.11
IUPAC Name	—
SMILES	CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N(c4ccccc4)B(c4ccccc4)N5c4ccccn4)ccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N(c4ccccc4)B4c6ccccc6-c6cccnc6N45)ccc3c3ccccc32)c1.Cc1cccc(C)c1B1N(c2cc(C(C)(C)C)ccn2)c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2N1c1ccccc1.Cc1cccc(C)c1B1N(c2ccccn2)c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2N1c1ccccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChI	InChI=1S/C50H46BN5O.C46H38BN5O.C44H32BN5O.C44H34BN5O.4Pt/c1-33-15-14-16-34(2)48(33)51-55(37-17-10-9-11-18-37)43-24-22-39(32-45(43)56(51)47-30-36(26-28-53-47)50(6,7)8)57-38-21-23-41-40-19-12-13-20-42(40)54(44(41)31-38)46-29-35(25-27-52-46)49(3,4)5;1-31-14-13-15-32(2)45(31)47-51(34-16-7-6-8-17-34)40-24-22-36(30-42(40)52(47)43-20-11-12-26-48-43)53-35-21-23-38-37-18-9-10-19-39(37)50(41(38)29-35)44-28-33(25-27-49-44)46(3,4)5;1-44(2,3)29-23-25-46-42(26-29)48-38-18-10-8-15-34(38)35-21-19-31(27-40(35)48)51-32-20-22-39-41(28-32)50-43-36(16-11-24-47-43)33-14-7-9-17-37(33)45(50)49(39)30-12-5-4-6-13-30;1-44(2,3)31-25-27-47-43(28-31)48-38-19-11-10-18-36(38)37-23-21-34(29-40(37)48)51-35-22-24-39-41(30-35)50(42-20-12-13-26-46-42)45(32-14-6-4-7-15-32)49(39)33-16-8-5-9-17-33;;;;/h9-30H,1-8H3;6-28H,1-5H3;4-26H,1-3H3;4-28H,1-3H3;;;;/q4-2;4+2
InChIKey	AFFYUNAXPVIZES-UHFFFAOYSA-N
XLogP	42.30
TPSA	185.68 Å²
H-Bond Donors
H-Bond Acceptors	24
Rotatable Bonds	22
Heavy Atoms	216
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3528.92
LogP ≤ 5	42.30
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160660819?

The IUPAC name of CID 160660819 (CID 160660819) is not available.

What is the SMILES notation for CID 160660819?

The canonical SMILES for CID 160660819 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N(c4ccccc4)B(c4ccccc4)N5c4ccccn4)ccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N(c4ccccc4)B4c6ccccc6-c6cccnc6N45)ccc3c3ccccc32)c1.Cc1cccc(C)c1B1N(c2cc(C(C)(C)C)ccn2)c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2N1c1ccccc1.Cc1cccc(C)c1B1N(c2ccccn2)c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2N1c1ccccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 160660819?

The InChIKey is AFFYUNAXPVIZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46BN5O.C46H38BN5O.C44H32BN5O.C44H34BN5O.4Pt/c1-33-15-14-16-34(2)48(33)51-55(37-17-10-9-11-18-37)43-24-22-39(32-45(43)56(51)47-30-36(26-28-53-47)50(6,7)8)57-38-21-23-41-40-19-12-13-20-42(40)54(44(41)31-38)46-29-35(25-27-52-46)49(3,4)5;1-31-14-13-15-32(2)45(31)47-51(34-16-7-6-8-17-34)40-24-22-36(30-42(40)52(47)43-20-11-12-26-48-43)53-35-21-23-38-37-18-9-10-19-39(37)50(41(38)29-35)44-28-33(25-27-49-44)46(3,4)5;1-44(2,3)29-23-25-46-42(26-29)48-38-18-10-8-15-34(38)35-21-19-31(27-40(35)48)51-32-20-22-39-41(28-32)50-43-36(16-11-24-47-43)33-14-7-9-17-37(33)45(50)49(39)30-12-5-4-6-13-30;1-44(2,3)31-25-27-47-43(28-31)48-38-19-11-10-18-36(38)37-23-21-34(29-40(37)48)51-35-22-24-39-41(30-35)50(42-20-12-13-26-46-42)45(32-14-6-4-7-15-32)49(39)33-16-8-5-9-17-33;;;;/h9-30H,1-8H3;6-28H,1-5H3;4-26H,1-3H3;4-28H,1-3H3;;;;/q4*-2;4*+2.

What are the key properties of CID 160660819?

CID 160660819 has a molecular weight of 3528.92 g/mol, XLogP of 42.30, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160660819 is sourced from PubChem (CID 160660819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).