CID 161392453

C186H120N17Pt4-3 — CID 161392453

About CID 161392453

CID 161392453 (PubChem CID 161392453) has the molecular formula C186H120N17Pt4-3 and a molecular weight of 3373.44 g/mol.

Molecular Properties

• Compound Name: CID 161392453
• PubChem CID: 161392453
• Molecular Formula: C186H120N17Pt4-3
• Molecular Weight: 3373.44 g/mol
• Exact Mass: 3370.85
• IUPAC Name: —
• SMILES: Cc1cc(-c2cc3ccccc3cn2)[c-]c(N(c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)Cc2ccccc2-4)c2ccccc2)c1.Cc1cc(-c2nccc3ccccc23)[c-]c(N(c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)Cc2ccccc2-4)c2ccccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2cc3ccccc3cn2)cccc1N(c1[c-]c2c(cc1)c1c3c(ccc1n2-c1ccccn1)Cc1ccccc1-3)c1ccccc1.[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)cccc1N(c1[c-]c2c(cc1)c1c3c(ccc1n2-c1ccccn1)Cc1ccccc1-3)c1ccccc1
• InChI: InChI=1S/C49H32N5.2C46H30N4.C45H28N4.4Pt/c1-3-15-36(16-4-1)51-33-52(44-23-10-9-22-43(44)51)38-19-13-20-39(31-38)53(37-17-5-2-6-18-37)40-26-27-42-46(32-40)54(47-24-11-12-29-50-47)45-28-25-35-30-34-14-7-8-21-41(34)48(35)49(42)45;1-30-25-34(46-39-16-8-5-11-31(39)22-24-48-46)28-37(26-30)49(35-13-3-2-4-14-35)36-19-20-40-42(29-36)50(43-17-9-10-23-47-43)41-21-18-33-27-32-12-6-7-15-38(32)44(33)45(40)41;1-30-23-35(41-27-31-11-5-6-13-34(31)29-48-41)26-38(24-30)49(36-14-3-2-4-15-36)37-19-20-40-43(28-37)50(44-17-9-10-22-47-44)42-21-18-33-25-32-12-7-8-16-39(32)45(33)46(40)42;1-2-15-35(16-3-1)48(36-17-10-14-32(26-36)40-27-30-11-4-5-13-34(30)29-47-40)37-21-22-39-42(28-37)49(43-19-8-9-24-46-43)41-23-20-33-25-31-12-6-7-18-38(31)44(33)45(39)41;;;;/h1-29,33H,30H2;2-26H,27H2,1H3;2-24,27,29H,25H2,1H3;1-24,27,29H,25H2;;;;/q-3;3*-2;;3*+2
• InChIKey: BCUUMOYIWFEAMV-UHFFFAOYSA-N
• XLogP: 45.94
• TPSA: 129.39 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3373.44
LogP ≤ 5	45.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161392453?

The IUPAC name of CID 161392453 (CID 161392453) is not available.

What is the SMILES notation for CID 161392453?

The canonical SMILES for CID 161392453 is Cc1cc(-c2cc3ccccc3cn2)[c-]c(N(c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)Cc2ccccc2-4)c2ccccc2)c1.Cc1cc(-c2nccc3ccccc23)[c-]c(N(c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)Cc2ccccc2-4)c2ccccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2cc3ccccc3cn2)cccc1N(c1[c-]c2c(cc1)c1c3c(ccc1n2-c1ccccn1)Cc1ccccc1-3)c1ccccc1.[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)cccc1N(c1[c-]c2c(cc1)c1c3c(ccc1n2-c1ccccn1)Cc1ccccc1-3)c1ccccc1.

What is the InChIKey of CID 161392453?

The InChIKey is BCUUMOYIWFEAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N5.2C46H30N4.C45H28N4.4Pt/c1-3-15-36(16-4-1)51-33-52(44-23-10-9-22-43(44)51)38-19-13-20-39(31-38)53(37-17-5-2-6-18-37)40-26-27-42-46(32-40)54(47-24-11-12-29-50-47)45-28-25-35-30-34-14-7-8-21-41(34)48(35)49(42)45;1-30-25-34(46-39-16-8-5-11-31(39)22-24-48-46)28-37(26-30)49(35-13-3-2-4-14-35)36-19-20-40-42(29-36)50(43-17-9-10-23-47-43)41-21-18-33-27-32-12-6-7-15-38(32)44(33)45(40)41;1-30-23-35(41-27-31-11-5-6-13-34(31)29-48-41)26-38(24-30)49(36-14-3-2-4-15-36)37-19-20-40-43(28-37)50(44-17-9-10-22-47-44)42-21-18-33-25-32-12-7-8-16-39(32)45(33)46(40)42;1-2-15-35(16-3-1)48(36-17-10-14-32(26-36)40-27-30-11-4-5-13-34(30)29-47-40)37-21-22-39-42(28-37)49(43-19-8-9-24-46-43)41-23-20-33-25-31-12-6-7-18-38(31)44(33)45(39)41;;;;/h1-29,33H,30H2;2-26H,27H2,1H3;2-24,27,29H,25H2,1H3;1-24,27,29H,25H2;;;;/q-3;3*-2;;3*+2.

What are the key properties of CID 161392453?

CID 161392453 has a molecular weight of 3373.44 g/mol, XLogP of 45.94, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161392453 is sourced from PubChem (CID 161392453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).