4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

About 4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 174019987) has the molecular formula C54H63BN2 and a molecular weight of 750.92 g/mol. Its IUPAC name is 4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name	4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID	174019987
Molecular Formula	C54H63BN2
Molecular Weight	750.92 g/mol
Exact Mass	750.51
IUPAC Name	4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILES	CC1=CCC(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C)cc4-c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)c2c43)C=C1
InChI	InChI=1S/C54H63BN2/c1-34-15-24-40(25-16-34)56-46-28-22-38(52(6,7)8)32-43(46)55-44-33-39(53(9,10)11)23-29-47(44)57(48-30-26-42(54(12,13)14)50(56)49(48)55)45-27-17-35(2)31-41(45)36-18-20-37(21-19-36)51(3,4)5/h15-24,26-33,40H,25H2,1-14H3
InChIKey	SDXZZTNIOJSNKO-UHFFFAOYSA-N
XLogP	12.88
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.92
LogP ≤ 5	12.88
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 4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 174019987) is 4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC1=CCC(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C)cc4-c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)c2c43)C=C1.

What is the InChIKey of 4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is SDXZZTNIOJSNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63BN2/c1-34-15-24-40(25-16-34)56-46-28-22-38(52(6,7)8)32-43(46)55-44-33-39(53(9,10)11)23-29-47(44)57(48-30-26-42(54(12,13)14)50(56)49(48)55)45-27-17-35(2)31-41(45)36-18-20-37(21-19-36)51(3,4)5/h15-24,26-33,40H,25H2,1-14H3.

What are the key properties of 4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 750.92 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,10,18-tritert-butyl-14-[2-(4-tert-butylphenyl)-4-methylphenyl]-8-(4-methylcyclohexa-2,4-dien-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 174019987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).