6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene

About 6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene

6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene (PubChem CID 164842237) has the molecular formula C56H65BN2 and a molecular weight of 776.96 g/mol. Its IUPAC name is 6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene.

Molecular Properties

Compound Name	6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene
PubChem CID	164842237
Molecular Formula	C56H65BN2
Molecular Weight	776.96 g/mol
Exact Mass	776.52
IUPAC Name	6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene
SMILES	Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3C1=C(c3ccc(C(C)(C)C)cc3C1(C)C)N2c1ccc(C(C)(C)C)cc1-c1ccccc1
InChI	InChI=1S/C56H65BN2/c1-34-28-45-47-46(29-34)59-49-42(55(13)26-18-19-27-56(55,59)14)32-38(53(8,9)10)33-43(49)57(47)50-48(39-24-22-37(52(5,6)7)31-41(39)54(50,11)12)58(45)44-25-23-36(51(2,3)4)30-40(44)35-20-16-15-17-21-35/h15-17,20-25,28-33H,18-19,26-27H2,1-14H3
InChIKey	NMTCUEGYYZXPPI-UHFFFAOYSA-N
XLogP	13.61
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.96
LogP ≤ 5	13.61
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 6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene?

The IUPAC name of 6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene (CID 164842237) is 6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene.

What is the SMILES notation for 6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene?

The canonical SMILES for 6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3C1=C(c3ccc(C(C)(C)C)cc3C1(C)C)N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene?

The InChIKey is NMTCUEGYYZXPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H65BN2/c1-34-28-45-47-46(29-34)59-49-42(55(13)26-18-19-27-56(55,59)14)32-38(53(8,9)10)33-43(49)57(47)50-48(39-24-22-37(52(5,6)7)31-41(39)54(50,11)12)58(45)44-25-23-36(51(2,3)4)30-40(44)35-20-16-15-17-21-35/h15-17,20-25,28-33H,18-19,26-27H2,1-14H3.

What are the key properties of 6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene?

6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene has a molecular weight of 776.96 g/mol, XLogP of 13.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,26-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-3,3,14,18,23-pentamethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene is sourced from PubChem (CID 164842237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).