CID 161150867

C218H163B6N27O9Pt6-12 — CID 161150867

About CID 161150867

CID 161150867 (PubChem CID 161150867) has the molecular formula C218H163B6N27O9Pt6-12 and a molecular weight of 4540.22 g/mol.

Molecular Properties

• Compound Name: CID 161150867
• PubChem CID: 161150867
• Molecular Formula: C218H163B6N27O9Pt6-12
• Molecular Weight: 4540.22 g/mol
• Exact Mass: 4538.16
• IUPAC Name: —
• SMILES: C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c(N4B(c5ccccc5)Oc5cccnc54)ccc3)ccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c(N4B5c6ccccc6-c6ccccc6N5c5cccnc54)cc(C(C)(C)C)c3)ccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c(N4B5c6ccccc6-c6ccccc6N5c5cccnc54)ccc3)ccc2)c2ccccc21.Cc1cccc(C)c1B1Oc2cccnc2N1c1[c-]c(Oc2[c-]c(-n3[c-][n+](C)c4ccccc43)ccc2)cc(C(C)(C)C)c1.Cc1cccc(C)c1B1Oc2cccnc2N1c1[c-]c(Oc2[c-]c(-n3[c-][n+](C)c4ccccc43)ccc2)ccc1.Cc1cccc(C)c1N1B2c3ccccc3-c3ccc(Oc4[c-]c(-n5[c-][n+](C)c6ccccc65)ccc4)[c-]c3N2c2ncccc21.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
• InChI: InChI=1S/C41H32BN5O.C39H28BN5O.C37H24BN5O.C37H33BN4O2.C33H25BN4O2.C31H21BN4O2.6Pt/c1-41(2,3)28-23-30(26-32(24-28)48-31-14-11-13-29(25-31)45-27-44(4)37-19-9-10-20-38(37)45)46-40-39(21-12-22-43-40)47-36-18-8-6-16-34(36)33-15-5-7-17-35(33)42(46)47;1-26-11-8-12-27(2)38(26)44-36-19-10-22-41-39(36)45-37-24-30(20-21-32(37)31-15-4-5-16-33(31)40(44)45)46-29-14-9-13-28(23-29)43-25-42(3)34-17-6-7-18-35(34)43;1-40-25-41(35-20-7-6-19-34(35)40)26-11-8-13-28(23-26)44-29-14-9-12-27(24-29)42-37-36(21-10-22-39-37)43-33-18-5-3-16-31(33)30-15-2-4-17-32(30)38(42)43;1-25-12-9-13-26(2)35(25)38-42(36-34(44-38)18-11-19-39-36)29-20-27(37(3,4)5)21-31(23-29)43-30-15-10-14-28(22-30)41-24-40(6)32-16-7-8-17-33(32)41;1-23-10-6-11-24(2)32(23)34-38(33-31(40-34)18-9-19-35-33)26-13-8-15-28(21-26)39-27-14-7-12-25(20-27)37-22-36(3)29-16-4-5-17-30(29)37;1-34-22-35(29-17-6-5-16-28(29)34)24-12-7-14-26(20-24)37-27-15-8-13-25(21-27)36-31-30(18-9-19-33-31)38-32(36)23-10-3-2-4-11-23;;;;;;/h5-24H,1-4H3;4-22H,1-3H3;2-22H,1H3;7-21H,1-6H3;4-19H,1-3H3;2-19H,1H3;;;;;;/q6*-2
• InChIKey: DWTPZKRHUSXILH-UHFFFAOYSA-N
• XLogP: 39.46
• TPSA: 242.43 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 266
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4540.22
LogP ≤ 5	39.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of CID 161150867?

The IUPAC name of CID 161150867 (CID 161150867) is not available.

What is the SMILES notation for CID 161150867?

The canonical SMILES for CID 161150867 is C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c(N4B(c5ccccc5)Oc5cccnc54)ccc3)ccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c(N4B5c6ccccc6-c6ccccc6N5c5cccnc54)cc(C(C)(C)C)c3)ccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c(N4B5c6ccccc6-c6ccccc6N5c5cccnc54)ccc3)ccc2)c2ccccc21.Cc1cccc(C)c1B1Oc2cccnc2N1c1[c-]c(Oc2[c-]c(-n3[c-][n+](C)c4ccccc43)ccc2)cc(C(C)(C)C)c1.Cc1cccc(C)c1B1Oc2cccnc2N1c1[c-]c(Oc2[c-]c(-n3[c-][n+](C)c4ccccc43)ccc2)ccc1.Cc1cccc(C)c1N1B2c3ccccc3-c3ccc(Oc4[c-]c(-n5[c-][n+](C)c6ccccc65)ccc4)[c-]c3N2c2ncccc21.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt].

What is the InChIKey of CID 161150867?

The InChIKey is DWTPZKRHUSXILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32BN5O.C39H28BN5O.C37H24BN5O.C37H33BN4O2.C33H25BN4O2.C31H21BN4O2.6Pt/c1-41(2,3)28-23-30(26-32(24-28)48-31-14-11-13-29(25-31)45-27-44(4)37-19-9-10-20-38(37)45)46-40-39(21-12-22-43-40)47-36-18-8-6-16-34(36)33-15-5-7-17-35(33)42(46)47;1-26-11-8-12-27(2)38(26)44-36-19-10-22-41-39(36)45-37-24-30(20-21-32(37)31-15-4-5-16-33(31)40(44)45)46-29-14-9-13-28(23-29)43-25-42(3)34-17-6-7-18-35(34)43;1-40-25-41(35-20-7-6-19-34(35)40)26-11-8-13-28(23-26)44-29-14-9-12-27(24-29)42-37-36(21-10-22-39-37)43-33-18-5-3-16-31(33)30-15-2-4-17-32(30)38(42)43;1-25-12-9-13-26(2)35(25)38-42(36-34(44-38)18-11-19-39-36)29-20-27(37(3,4)5)21-31(23-29)43-30-15-10-14-28(22-30)41-24-40(6)32-16-7-8-17-33(32)41;1-23-10-6-11-24(2)32(23)34-38(33-31(40-34)18-9-19-35-33)26-13-8-15-28(21-26)39-27-14-7-12-25(20-27)37-22-36(3)29-16-4-5-17-30(29)37;1-34-22-35(29-17-6-5-16-28(29)34)24-12-7-14-26(20-24)37-27-15-8-13-25(21-27)36-31-30(18-9-19-33-31)38-32(36)23-10-3-2-4-11-23;;;;;;/h5-24H,1-4H3;4-22H,1-3H3;2-22H,1H3;7-21H,1-6H3;4-19H,1-3H3;2-19H,1H3;;;;;;/q6*-2;;;;;;.

What are the key properties of CID 161150867?

CID 161150867 has a molecular weight of 4540.22 g/mol, XLogP of 39.46, 27 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161150867 is sourced from PubChem (CID 161150867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).