4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene

About 4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene

4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene (PubChem CID 170690012) has the molecular formula C61H63BN2 and a molecular weight of 835.00 g/mol. Its IUPAC name is 4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene.

Molecular Properties

Compound Name	4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene
PubChem CID	170690012
Molecular Formula	C61H63BN2
Molecular Weight	835.00 g/mol
Exact Mass	834.51
IUPAC Name	4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene
SMILES	Cc1ccccc1-c1c(-c2ccccc2)n2c3c(cc(-c4ccc(C(C)(C)C)cc4)cc13)-c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C61H63BN2/c1-38-19-17-18-22-47(38)54-50-34-41(39-23-25-42(26-24-39)58(2,3)4)33-49-48-35-45(61(11,12)13)37-53-55(48)62(64(57(49)50)56(54)40-20-15-14-16-21-40)51-36-44(60(8,9)10)29-32-52(51)63(53)46-30-27-43(28-31-46)59(5,6)7/h14-37H,1-13H3
InChIKey	KLMDQZBUXVWMDY-UHFFFAOYSA-N
XLogP	15.56
TPSA	8.17 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.00
LogP ≤ 5	15.56
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 4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene?

The IUPAC name of 4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene (CID 170690012) is 4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene.

What is the SMILES notation for 4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene?

The canonical SMILES for 4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene is Cc1ccccc1-c1c(-c2ccccc2)n2c3c(cc(-c4ccc(C(C)(C)C)cc4)cc13)-c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene?

The InChIKey is KLMDQZBUXVWMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H63BN2/c1-38-19-17-18-22-47(38)54-50-34-41(39-23-25-42(26-24-39)58(2,3)4)33-49-48-35-45(61(11,12)13)37-53-55(48)62(64(57(49)50)56(54)40-20-15-14-16-21-40)51-36-44(60(8,9)10)29-32-52(51)63(53)46-30-27-43(28-31-46)59(5,6)7/h14-37H,1-13H3.

What are the key properties of 4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene?

4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene has a molecular weight of 835.00 g/mol, XLogP of 15.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene is sourced from PubChem (CID 170690012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).