12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene

C58H44B2O2 — CID 169288437

IUPAC12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
SMILESCc1cc(C)c(B2c3ccccc3Oc3c2c(-c2ccccc2)c2ccc4c5c(c(-c6ccccc6)c6ccc3c2c46)B(c2c(C)cc(C)cc2C)c2ccccc2O5)c(C)c1
InChIInChI=1S/C58H44B2O2/c1-33-29-35(3)53(36(4)30-33)59-45-21-13-15-23-47(45)61-57-43-27-26-42-50(40-19-11-8-12-20-40)56-58(44-28-25-41(51(43)52(42)44)49(55(57)59)39-17-9-7-10-18-39)62-48-24-16-14-22-46(48)60(56)54-37(5)31-34(2)32-38(54)6/h7-32H,1-6H3
InChIKeyZSOACSMJLRNJEA-UHFFFAOYSA-N
MW794.61 g/mol
LogP11.01
Rot. Bonds4

About 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene

12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene (PubChem CID 169288437) has the molecular formula C58H44B2O2 and a molecular weight of 794.61 g/mol. Its IUPAC name is 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene.

Molecular Properties

Compound Name12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
PubChem CID169288437
Molecular FormulaC58H44B2O2
Molecular Weight794.61 g/mol
Exact Mass794.35
IUPAC Name12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
SMILESCc1cc(C)c(B2c3ccccc3Oc3c2c(-c2ccccc2)c2ccc4c5c(c(-c6ccccc6)c6ccc3c2c46)B(c2c(C)cc(C)cc2C)c2ccccc2O5)c(C)c1
InChIInChI=1S/C58H44B2O2/c1-33-29-35(3)53(36(4)30-33)59-45-21-13-15-23-47(45)61-57-43-27-26-42-50(40-19-11-8-12-20-40)56-58(44-28-25-41(51(43)52(42)44)49(55(57)59)39-17-9-7-10-18-39)62-48-24-16-14-22-46(48)60(56)54-37(5)31-34(2)32-38(54)6/h7-32H,1-6H3
InChIKeyZSOACSMJLRNJEA-UHFFFAOYSA-N
XLogP11.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.61
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene?
The IUPAC name of 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene (CID 169288437) is 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene.
What is the SMILES notation for 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene?
The canonical SMILES for 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene is Cc1cc(C)c(B2c3ccccc3Oc3c2c(-c2ccccc2)c2ccc4c5c(c(-c6ccccc6)c6ccc3c2c46)B(c2c(C)cc(C)cc2C)c2ccccc2O5)c(C)c1.
What is the InChIKey of 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene?
The InChIKey is ZSOACSMJLRNJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44B2O2/c1-33-29-35(3)53(36(4)30-33)59-45-21-13-15-23-47(45)61-57-43-27-26-42-50(40-19-11-8-12-20-40)56-58(44-28-25-41(51(43)52(42)44)49(55(57)59)39-17-9-7-10-18-39)62-48-24-16-14-22-46(48)60(56)54-37(5)31-34(2)32-38(54)6/h7-32H,1-6H3.
What are the key properties of 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene?
12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene has a molecular weight of 794.61 g/mol, XLogP of 11.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene is sourced from PubChem (CID 169288437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).