9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)

C68H65BN4O3Pt — CID 166562677

About 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)

9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) (PubChem CID 166562677) has the molecular formula C68H65BN4O3Pt and a molecular weight of 1192.18 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 166562677
• Molecular Formula: C68H65BN4O3Pt
• Molecular Weight: 1192.18 g/mol
• Exact Mass: 1191.48
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]c(Oc2[c-]c3c(cc2)c2cc(-c4cc5c6c(c4)Oc4cc(C(C)(C)C)ccc4B6c4ccc(C(C)(C)C)cc4O5)ccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt+2]
• InChI: InChI=1S/C68H65BN4O3.Pt/c1-40(2)50-18-15-19-51(41(3)4)64(50)72-31-30-71-65(72)43-16-14-17-48(32-43)74-49-23-24-52-53-33-42(20-27-56(53)73(57(52)39-49)62-38-47(28-29-70-62)68(11,12)13)44-34-60-63-61(35-44)76-59-37-46(67(8,9)10)22-26-55(59)69(63)54-25-21-45(66(5,6)7)36-58(54)75-60;/h14-31,33-38,40-41H,1-13H3;/q-2;+2
• InChIKey: YBMFGMMAPKIEHS-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 63.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.18
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) (CID 166562677) is 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+).

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]c(Oc2[c-]c3c(cc2)c2cc(-c4cc5c6c(c4)Oc4cc(C(C)(C)C)ccc4B6c4ccc(C(C)(C)C)cc4O5)ccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt+2].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is YBMFGMMAPKIEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65BN4O3.Pt/c1-40(2)50-18-15-19-51(41(3)4)64(50)72-31-30-71-65(72)43-16-14-17-48(32-43)74-49-23-24-52-53-33-42(20-27-56(53)73(57(52)39-49)62-38-47(28-29-70-62)68(11,12)13)44-34-60-63-61(35-44)76-59-37-46(67(8,9)10)22-26-55(59)69(63)54-25-21-45(66(5,6)7)36-58(54)75-60;/h14-31,33-38,40-41H,1-13H3;/q-2;+2.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)?

9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 1192.18 g/mol, XLogP of 15.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 166562677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).