10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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

C70H52B2O2 — CID 169288454

About 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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

10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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 169288454) has the molecular formula C70H52B2O2 and a molecular weight of 946.81 g/mol. Its IUPAC name is 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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 Name: 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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: 169288454
• Molecular Formula: C70H52B2O2
• Molecular Weight: 946.81 g/mol
• Exact Mass: 946.42
• IUPAC Name: 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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
• SMILES: CC(C)c1c2c(c3ccc4c(C(C)C)c5c(c6ccc1c3c64)Oc1ccccc1B5c1c(-c3ccccc3)cccc1-c1ccccc1)Oc1ccccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C70H52B2O2/c1-43(2)61-53-39-41-56-64-54(62(44(3)4)68-70(56)74-60-38-20-18-36-58(60)72(68)66-51(47-27-13-7-14-28-47)33-22-34-52(66)48-29-15-8-16-30-48)40-42-55(63(53)64)69-67(61)71(57-35-17-19-37-59(57)73-69)65-49(45-23-9-5-10-24-45)31-21-32-50(65)46-25-11-6-12-26-46/h5-44H,1-4H3
• InChIKey: OVQMIOGBEOEWFC-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.81
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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 169288454) is 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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 CC(C)c1c2c(c3ccc4c(C(C)C)c5c(c6ccc1c3c64)Oc1ccccc1B5c1c(-c3ccccc3)cccc1-c1ccccc1)Oc1ccccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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 OVQMIOGBEOEWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52B2O2/c1-43(2)61-53-39-41-56-64-54(62(44(3)4)68-70(56)74-60-38-20-18-36-58(60)72(68)66-51(47-27-13-7-14-28-47)33-22-34-52(66)48-29-15-8-16-30-48)40-42-55(63(53)64)69-67(61)71(57-35-17-19-37-59(57)73-69)65-49(45-23-9-5-10-24-45)31-21-32-50(65)46-25-11-6-12-26-46/h5-44H,1-4H3.

What are the key properties of 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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?

10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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 946.81 g/mol, XLogP of 14.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-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 169288454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).