[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum

C45H38N6OPt — CID 176844741

About [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum

[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum (PubChem CID 176844741) has the molecular formula C45H38N6OPt and a molecular weight of 873.92 g/mol. Its IUPAC name is [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum
• PubChem CID: 176844741
• Molecular Formula: C45H38N6OPt
• Molecular Weight: 873.92 g/mol
• Exact Mass: 873.28
• IUPAC Name: [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum
• SMILES: Cn1ccn(-c2cccc(Oc3ccc4c5c6c(c7ccccc7n6C)c6c(c7ccccc7n6C)c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c1=[Pt]
• InChI: InChI=1S/C45H38N6O.Pt/c1-45(2,3)28-20-21-46-38(24-28)51-37-26-31(52-30-13-11-12-29(25-30)50-23-22-47(4)27-50)18-19-34(37)41-43-39(32-14-7-9-16-35(32)48(43)5)42-40(44(41)51)33-15-8-10-17-36(33)49(42)6;/h7-26H,1-6H3
• InChIKey: ZRAVMNUHOPJSOB-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 46.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.92
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum (CID 176844741) is [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum is Cn1ccn(-c2cccc(Oc3ccc4c5c6c(c7ccccc7n6C)c6c(c7ccccc7n6C)c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c1=[Pt].

What is the InChIKey of [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum?

The InChIKey is ZRAVMNUHOPJSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N6O.Pt/c1-45(2,3)28-20-21-46-38(24-28)51-37-26-31(52-30-13-11-12-29(25-30)50-23-22-47(4)27-50)18-19-34(37)41-43-39(32-14-7-9-16-35(32)48(43)5)42-40(44(41)51)33-15-8-10-17-36(33)49(42)6;/h7-26H,1-6H3;.

What are the key properties of [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum?

[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum has a molecular weight of 873.92 g/mol, XLogP of 10.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum is sourced from PubChem (CID 176844741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).