6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

About 6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (PubChem CID 164836281) has the molecular formula C50H52B2N2 and a molecular weight of 702.60 g/mol. Its IUPAC name is 6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

Molecular Properties

Compound Name	6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
PubChem CID	164836281
Molecular Formula	C50H52B2N2
Molecular Weight	702.60 g/mol
Exact Mass	702.43
IUPAC Name	6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
SMILES	Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3N3c4cccc5c4N(c4ccc(C(C)(C)C)cc4B5c4c(C)cc(C)cc4C)c4cccc2c43)c(C)c1
InChI	InChI=1S/C50H52B2N2/c1-29-23-31(3)45(32(4)24-29)51-37-15-13-17-43-47(37)53(41-21-19-35(27-39(41)51)49(7,8)9)44-18-14-16-38-48(44)54(43)42-22-20-36(50(10,11)12)28-40(42)52(38)46-33(5)25-30(2)26-34(46)6/h13-28H,1-12H3
InChIKey	YFKBHNCOAICAQM-UHFFFAOYSA-N
XLogP	9.04
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.60
LogP ≤ 5	9.04
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 6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The IUPAC name of 6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (CID 164836281) is 6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

What is the SMILES notation for 6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The canonical SMILES for 6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3N3c4cccc5c4N(c4ccc(C(C)(C)C)cc4B5c4c(C)cc(C)cc4C)c4cccc2c43)c(C)c1.

What is the InChIKey of 6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The InChIKey is YFKBHNCOAICAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52B2N2/c1-29-23-31(3)45(32(4)24-29)51-37-15-13-17-43-47(37)53(41-21-19-35(27-39(41)51)49(7,8)9)44-18-14-16-38-48(44)54(43)42-22-20-36(50(10,11)12)28-40(42)52(38)46-33(5)25-30(2)26-34(46)6/h13-28H,1-12H3.

What are the key properties of 6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene has a molecular weight of 702.60 g/mol, XLogP of 9.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 164836281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).