2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene

C64H48B2 — CID 58142489

IUPAC2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene
SMILESCc1cc(C)c(B2c3cc4ccccc4cc3-c3cc4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4cc32)-c2cc3ccccc3cc2B6c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C64H48B2/c1-37-25-39(3)63(40(4)26-37)65-57-31-47-23-15-13-21-45(47)29-49(57)51-33-53-55(35-59(51)65)61(43-17-9-7-10-18-43)54-34-52-50-30-46-22-14-16-24-48(46)32-58(50)66(64-41(5)27-38(2)28-42(64)6)60(52)36-56(54)62(53)44-19-11-8-12-20-44/h7-36H,1-6H3
InChIKeyIXKUNKCICGDYRH-UHFFFAOYSA-N
MW838.71 g/mol
LogP12.48
Rot. Bonds4

About 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene

2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene (PubChem CID 58142489) has the molecular formula C64H48B2 and a molecular weight of 838.71 g/mol. Its IUPAC name is 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene.

Molecular Properties

Compound Name2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene
PubChem CID58142489
Molecular FormulaC64H48B2
Molecular Weight838.71 g/mol
Exact Mass838.39
IUPAC Name2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene
SMILESCc1cc(C)c(B2c3cc4ccccc4cc3-c3cc4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4cc32)-c2cc3ccccc3cc2B6c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C64H48B2/c1-37-25-39(3)63(40(4)26-37)65-57-31-47-23-15-13-21-45(47)29-49(57)51-33-53-55(35-59(51)65)61(43-17-9-7-10-18-43)54-34-52-50-30-46-22-14-16-24-48(46)32-58(50)66(64-41(5)27-38(2)28-42(64)6)60(52)36-56(54)62(53)44-19-11-8-12-20-44/h7-36H,1-6H3
InChIKeyIXKUNKCICGDYRH-UHFFFAOYSA-N
XLogP12.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.71
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene?
The IUPAC name of 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene (CID 58142489) is 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene.
What is the SMILES notation for 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene?
The canonical SMILES for 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene is Cc1cc(C)c(B2c3cc4ccccc4cc3-c3cc4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4cc32)-c2cc3ccccc3cc2B6c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene?
The InChIKey is IXKUNKCICGDYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48B2/c1-37-25-39(3)63(40(4)26-37)65-57-31-47-23-15-13-21-45(47)29-49(57)51-33-53-55(35-59(51)65)61(43-17-9-7-10-18-43)54-34-52-50-30-46-22-14-16-24-48(46)32-58(50)66(64-41(5)27-38(2)28-42(64)6)60(52)36-56(54)62(53)44-19-11-8-12-20-44/h7-36H,1-6H3.
What are the key properties of 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene?
2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene has a molecular weight of 838.71 g/mol, XLogP of 12.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene is sourced from PubChem (CID 58142489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).