6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene

About 6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene

6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene (PubChem CID 174123290) has the molecular formula C63H51BN2 and a molecular weight of 846.93 g/mol. Its IUPAC name is 6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene.

Molecular Properties

Compound Name	6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
PubChem CID	174123290
Molecular Formula	C63H51BN2
Molecular Weight	846.93 g/mol
Exact Mass	846.41
IUPAC Name	6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
SMILES	CC1(C)CCC(C)(C)c2cc3c(cc21)-c1cc(-c2ccccc2)cc2c1B(c1cccc4c1N2c1ccccc1C4(c1ccccc1)c1ccccc1)N3c1ccc(-c2ccccc2)cc1
InChI	InChI=1S/C63H51BN2/c1-61(2)36-37-62(3,4)54-41-57-49(40-53(54)61)50-38-45(43-22-11-6-12-23-43)39-58-59(50)64(66(57)48-34-32-44(33-35-48)42-20-9-5-10-21-42)55-30-19-29-52-60(55)65(58)56-31-18-17-28-51(56)63(52,46-24-13-7-14-25-46)47-26-15-8-16-27-47/h5-35,38-41H,36-37H2,1-4H3
InChIKey	IXAGRZZIXIYDFA-UHFFFAOYSA-N
XLogP	14.77
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	5
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.93
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene?

The IUPAC name of 6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene (CID 174123290) is 6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene.

What is the SMILES notation for 6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene?

The canonical SMILES for 6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)-c1cc(-c2ccccc2)cc2c1B(c1cccc4c1N2c1ccccc1C4(c1ccccc1)c1ccccc1)N3c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene?

The InChIKey is IXAGRZZIXIYDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51BN2/c1-61(2)36-37-62(3,4)54-41-57-49(40-53(54)61)50-38-45(43-22-11-6-12-23-43)39-58-59(50)64(66(57)48-34-32-44(33-35-48)42-20-9-5-10-21-42)55-30-19-29-52-60(55)65(58)56-31-18-17-28-51(56)63(52,46-24-13-7-14-25-46)47-26-15-8-16-27-47/h5-35,38-41H,36-37H2,1-4H3.

What are the key properties of 6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene?

6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene has a molecular weight of 846.93 g/mol, XLogP of 14.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene is sourced from PubChem (CID 174123290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).