10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene

About 10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene

10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene (PubChem CID 167352085) has the molecular formula C59H42BN and a molecular weight of 775.80 g/mol. Its IUPAC name is 10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name	10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene
PubChem CID	167352085
Molecular Formula	C59H42BN
Molecular Weight	775.80 g/mol
Exact Mass	775.34
IUPAC Name	10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene
SMILES	Cc1cc(C)c(B2c3ccccc3-n3c4cc(-c5ccc(-c6ccccc6)cc5)c5ccccc5c4c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c2c43)c(C)c1
InChI	InChI=1S/C59H42BN/c1-37-34-38(2)57(39(3)35-37)60-51-24-14-15-25-52(51)61-53-36-50(44-30-26-42(27-31-44)40-16-6-4-7-17-40)46-20-10-11-21-47(46)55(53)56-49-23-13-12-22-48(49)54(58(60)59(56)61)45-32-28-43(29-33-45)41-18-8-5-9-19-41/h4-36H,1-3H3
InChIKey	IKWIARIDHPRXOU-UHFFFAOYSA-N
XLogP	13.51
TPSA	4.93 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	5
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.80
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene?

The IUPAC name of 10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene (CID 167352085) is 10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene?

The canonical SMILES for 10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene is Cc1cc(C)c(B2c3ccccc3-n3c4cc(-c5ccc(-c6ccccc6)cc5)c5ccccc5c4c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c2c43)c(C)c1.

What is the InChIKey of 10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene?

The InChIKey is IKWIARIDHPRXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42BN/c1-37-34-38(2)57(39(3)35-37)60-51-24-14-15-25-52(51)61-53-36-50(44-30-26-42(27-31-44)40-16-6-4-7-17-40)46-20-10-11-21-47(46)55(53)56-49-23-13-12-22-48(49)54(58(60)59(56)61)45-32-28-43(29-33-45)41-18-8-5-9-19-41/h4-36H,1-3H3.

What are the key properties of 10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene?

10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene has a molecular weight of 775.80 g/mol, XLogP of 13.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 167352085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).