25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine

C71H78BN3 — CID 171448652

IUPAC25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(c(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)C(C)(C)c2ccccc2-5)cc1
InChIInChI=1S/C71H78BN3/c1-66(2,3)45-25-34-50(35-26-45)73(51-36-27-46(28-37-51)67(4,5)6)65-62-55(54-21-18-19-22-56(54)71(62,16)17)44-58-64(65)75(53-40-31-48(32-41-53)69(10,11)12)61-24-20-23-60-63(61)72(58)57-43-49(70(13,14)15)33-42-59(57)74(60)52-38-29-47(30-39-52)68(7,8)9/h18-44H,1-17H3
InChIKeySHYLHRIDOQYGHQ-UHFFFAOYSA-N
MW984.24 g/mol
LogP18.03
Rot. Bonds5

About 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine

25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine (PubChem CID 171448652) has the molecular formula C71H78BN3 and a molecular weight of 984.24 g/mol. Its IUPAC name is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine.

Molecular Properties

Compound Name25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine
PubChem CID171448652
Molecular FormulaC71H78BN3
Molecular Weight984.24 g/mol
Exact Mass983.63
IUPAC Name25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(c(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)C(C)(C)c2ccccc2-5)cc1
InChIInChI=1S/C71H78BN3/c1-66(2,3)45-25-34-50(35-26-45)73(51-36-27-46(28-37-51)67(4,5)6)65-62-55(54-21-18-19-22-56(54)71(62,16)17)44-58-64(65)75(53-40-31-48(32-41-53)69(10,11)12)61-24-20-23-60-63(61)72(58)57-43-49(70(13,14)15)33-42-59(57)74(60)52-38-29-47(30-39-52)68(7,8)9/h18-44H,1-17H3
InChIKeySHYLHRIDOQYGHQ-UHFFFAOYSA-N
XLogP18.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.24
LogP ≤ 518.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine with MolForge

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Related Compounds

18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-8,14-diaza-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-5-amine
CID 175623789
25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-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-dodecaene
CID 176626813
18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-8,14-diaza-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-5-amine
CID 175623779
11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-2-yl)-8,14-diaza-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-5-amine
CID 171764744
18-tert-butyl-14-(3,5-ditert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-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-5-amine
CID 175623768
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
18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-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-5-amine
CID 171764574
11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,14-diaza-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-5-amine
CID 171764844
22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine
CID 174265350
18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-4-yl)-11-methyl-N,N-diphenyl-8,14-diaza-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-5-amine
CID 171764591
11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-8,14-diaza-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-5-amine
CID 176635245
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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?
The IUPAC name of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine (CID 171448652) is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine.
What is the SMILES notation for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?
The canonical SMILES for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(c(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)C(C)(C)c2ccccc2-5)cc1.
What is the InChIKey of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?
The InChIKey is SHYLHRIDOQYGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H78BN3/c1-66(2,3)45-25-34-50(35-26-45)73(51-36-27-46(28-37-51)67(4,5)6)65-62-55(54-21-18-19-22-56(54)71(62,16)17)44-58-64(65)75(53-40-31-48(32-41-53)69(10,11)12)61-24-20-23-60-63(61)72(58)57-43-49(70(13,14)15)33-42-59(57)74(60)52-38-29-47(30-39-52)68(7,8)9/h18-44H,1-17H3.
What are the key properties of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?
25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine has a molecular weight of 984.24 g/mol, XLogP of 18.03, 5 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,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine is sourced from PubChem (CID 171448652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).