25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine

C48H46BNO3 — CID 171448875

IUPAC25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)Oc2cccc4c2B3c2cc(C(C)(C)C)ccc2O4)cc1
InChIInChI=1S/C48H46BNO3/c1-46(2,3)29-17-22-32(23-18-29)50(33-24-19-30(20-25-33)47(4,5)6)37-28-36-44(42-34-13-10-11-14-38(34)52-45(37)42)53-41-16-12-15-40-43(41)49(36)35-27-31(48(7,8)9)21-26-39(35)51-40/h10-28H,1-9H3
InChIKeyWTOIKJWDSXKBND-UHFFFAOYSA-N
MW695.71 g/mol
LogP11.68
Rot. Bonds3

About 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine

25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine (PubChem CID 171448875) has the molecular formula C48H46BNO3 and a molecular weight of 695.71 g/mol. Its IUPAC name is 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine.

Molecular Properties

Compound Name25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
PubChem CID171448875
Molecular FormulaC48H46BNO3
Molecular Weight695.71 g/mol
Exact Mass695.36
IUPAC Name25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)Oc2cccc4c2B3c2cc(C(C)(C)C)ccc2O4)cc1
InChIInChI=1S/C48H46BNO3/c1-46(2,3)29-17-22-32(23-18-29)50(33-24-19-30(20-25-33)47(4,5)6)37-28-36-44(42-34-13-10-11-14-38(34)52-45(37)42)53-41-16-12-15-40-43(41)49(36)35-27-31(48(7,8)9)21-26-39(35)51-40/h10-28H,1-9H3
InChIKeyWTOIKJWDSXKBND-UHFFFAOYSA-N
XLogP11.68
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.71
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine with MolForge

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Related Compounds

N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzofuran-1-amine
CID 174265826
N,N-bis(4-tert-butylphenyl)-1-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzofuran-4-amine
CID 174265865
N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzofuran-2-amine
CID 174265834
25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
CID 171449106
5-N,17-N-di(dibenzofuran-4-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 144879117
25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine
CID 171449103
4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 174265879
4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine
CID 153498331
1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine
CID 174265898
25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine
CID 171448838
N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)carbazol-1-amine
CID 170546452
N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 171728357

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?
The IUPAC name of 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine (CID 171448875) is 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine.
What is the SMILES notation for 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?
The canonical SMILES for 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)Oc2cccc4c2B3c2cc(C(C)(C)C)ccc2O4)cc1.
What is the InChIKey of 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?
The InChIKey is WTOIKJWDSXKBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46BNO3/c1-46(2,3)29-17-22-32(23-18-29)50(33-24-19-30(20-25-33)47(4,5)6)37-28-36-44(42-34-13-10-11-14-38(34)52-45(37)42)53-41-16-12-15-40-43(41)49(36)35-27-31(48(7,8)9)21-26-39(35)51-40/h10-28H,1-9H3.
What are the key properties of 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?
25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine has a molecular weight of 695.71 g/mol, XLogP of 11.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine is sourced from PubChem (CID 171448875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).