CID 159031670

C108H64B4N16O8Pt4 — CID 159031670

IUPAC—
SMILESCn1c(-c2[c-]c3c(cc2)Oc2c4c5c(c6c2B3c2[c-]c(-c3nc7ccccc7n3C)ccc2O6)Oc2ccc(-c3nc6ccccc6n3C)[c-]c2B5c2[c-]c(-c3nc5ccccc5n3C)ccc2O4)nc2ccccc21.Cn1ccnc1-c1[c-]c2c(cc1)Oc1c3c4c(c5c1B2c1[c-]c(-c2nccn2C)ccc1O5)Oc1ccc(-c2nccn2C)[c-]c1B4c1[c-]c(-c2nccn2C)ccc1O3.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C62H36B2N8O4.C46H28B2N8O4.4Pt/c1-69-45-17-9-5-13-41(45)65-59(69)33-21-25-49-37(29-33)63-38-30-34(60-66-42-14-6-10-18-46(42)70(60)2)22-26-50(38)74-56-53(63)55(73-49)57-54-58(56)76-52-28-24-36(62-68-44-16-8-12-20-48(44)72(62)4)32-40(52)64(54)39-31-35(23-27-51(39)75-57)61-67-43-15-7-11-19-47(43)71(61)3;1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3;;;;/h5-28H,1-4H3;5-20H,1-4H3;;;;/q2*-4;4*+2
InChIKeyHDGDYMDRIDYZRQ-UHFFFAOYSA-N
MW2537.36 g/mol
LogP12.49
Rot. Bonds8

About CID 159031670

CID 159031670 (PubChem CID 159031670) has the molecular formula C108H64B4N16O8Pt4 and a molecular weight of 2537.36 g/mol.

Molecular Properties

Compound NameCID 159031670
PubChem CID159031670
Molecular FormulaC108H64B4N16O8Pt4
Molecular Weight2537.36 g/mol
Exact Mass2536.41
IUPAC Name—
SMILESCn1c(-c2[c-]c3c(cc2)Oc2c4c5c(c6c2B3c2[c-]c(-c3nc7ccccc7n3C)ccc2O6)Oc2ccc(-c3nc6ccccc6n3C)[c-]c2B5c2[c-]c(-c3nc5ccccc5n3C)ccc2O4)nc2ccccc21.Cn1ccnc1-c1[c-]c2c(cc1)Oc1c3c4c(c5c1B2c1[c-]c(-c2nccn2C)ccc1O5)Oc1ccc(-c2nccn2C)[c-]c1B4c1[c-]c(-c2nccn2C)ccc1O3.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C62H36B2N8O4.C46H28B2N8O4.4Pt/c1-69-45-17-9-5-13-41(45)65-59(69)33-21-25-49-37(29-33)63-38-30-34(60-66-42-14-6-10-18-46(42)70(60)2)22-26-50(38)74-56-53(63)55(73-49)57-54-58(56)76-52-28-24-36(62-68-44-16-8-12-20-48(44)72(62)4)32-40(52)64(54)39-31-35(23-27-51(39)75-57)61-67-43-15-7-11-19-47(43)71(61)3;1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3;;;;/h5-28H,1-4H3;5-20H,1-4H3;;;;/q2*-4;4*+2
InChIKeyHDGDYMDRIDYZRQ-UHFFFAOYSA-N
XLogP12.49
TPSA216.40 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002537.36
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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 159031670?
The IUPAC name of CID 159031670 (CID 159031670) is not available.
What is the SMILES notation for CID 159031670?
The canonical SMILES for CID 159031670 is Cn1c(-c2[c-]c3c(cc2)Oc2c4c5c(c6c2B3c2[c-]c(-c3nc7ccccc7n3C)ccc2O6)Oc2ccc(-c3nc6ccccc6n3C)[c-]c2B5c2[c-]c(-c3nc5ccccc5n3C)ccc2O4)nc2ccccc21.Cn1ccnc1-c1[c-]c2c(cc1)Oc1c3c4c(c5c1B2c1[c-]c(-c2nccn2C)ccc1O5)Oc1ccc(-c2nccn2C)[c-]c1B4c1[c-]c(-c2nccn2C)ccc1O3.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159031670?
The InChIKey is HDGDYMDRIDYZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36B2N8O4.C46H28B2N8O4.4Pt/c1-69-45-17-9-5-13-41(45)65-59(69)33-21-25-49-37(29-33)63-38-30-34(60-66-42-14-6-10-18-46(42)70(60)2)22-26-50(38)74-56-53(63)55(73-49)57-54-58(56)76-52-28-24-36(62-68-44-16-8-12-20-48(44)72(62)4)32-40(52)64(54)39-31-35(23-27-51(39)75-57)61-67-43-15-7-11-19-47(43)71(61)3;1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3;;;;/h5-28H,1-4H3;5-20H,1-4H3;;;;/q2*-4;4*+2.
What are the key properties of CID 159031670?
CID 159031670 has a molecular weight of 2537.36 g/mol, XLogP of 12.49, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159031670 is sourced from PubChem (CID 159031670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).