25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine

About 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine

25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine (PubChem CID 171449034) has the molecular formula C61H65BN2O and a molecular weight of 853.02 g/mol. Its IUPAC name is 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine.

Molecular Properties

Compound Name	25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine
PubChem CID	171449034
Molecular Formula	C61H65BN2O
Molecular Weight	853.02 g/mol
Exact Mass	852.52
IUPAC Name	25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine
SMILES	CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2C(C)(C)c2ccccc2-4)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B3c2cc(C(C)(C)C)ccc2O4)cc1
InChI	InChI=1S/C61H65BN2O/c1-57(2,3)38-22-29-42(30-23-38)63(43-31-24-39(25-32-43)58(4,5)6)50-37-48-56(53-45-18-15-16-19-46(45)61(13,14)54(50)53)64(44-33-26-40(27-34-44)59(7,8)9)49-20-17-21-52-55(49)62(48)47-36-41(60(10,11)12)28-35-51(47)65-52/h15-37H,1-14H3
InChIKey	SSHCGVRJMHNFHK-UHFFFAOYSA-N
XLogP	15.06
TPSA	15.71 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.02
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

The IUPAC name of 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine (CID 171449034) is 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine.

What is the SMILES notation for 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

The canonical SMILES for 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2C(C)(C)c2ccccc2-4)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B3c2cc(C(C)(C)C)ccc2O4)cc1.

What is the InChIKey of 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

The InChIKey is SSHCGVRJMHNFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H65BN2O/c1-57(2,3)38-22-29-42(30-23-38)63(43-31-24-39(25-32-43)58(4,5)6)50-37-48-56(53-45-18-15-16-19-46(45)61(13,14)54(50)53)64(44-33-26-40(27-34-44)59(7,8)9)49-20-17-21-52-55(49)62(48)47-36-41(60(10,11)12)28-35-51(47)65-52/h15-37H,1-14H3.

What are the key properties of 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine has a molecular weight of 853.02 g/mol, XLogP of 15.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine is sourced from PubChem (CID 171449034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).