27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine

C85H84BN3 — CID 174124983

IUPAC27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine
SMILESCC(C)(C)c1ccc(N2c3cc(N(c4cccc(-c5ccccc5)c4)c4cccc(-c5ccccc5)c4)cc4c3B(c3c2ccc2c3Cc3cc5c(cc3-2)C(C)(C)CCC5(C)C)N2c3c-4cc(C(C)(C)C)cc3C3(C)CCCCC23C)c(-c2ccccc2)c1
InChIInChI=1S/C85H84BN3/c1-80(2,3)60-36-38-74(67(48-60)56-30-20-15-21-31-56)88-75-39-37-65-66-53-72-71(82(7,8)42-43-83(72,9)10)47-59(66)46-68(65)77(75)86-78-69(70-49-61(81(4,5)6)50-73-79(70)89(86)85(12)41-23-22-40-84(73,85)11)51-64(52-76(78)88)87(62-34-24-32-57(44-62)54-26-16-13-17-27-54)63-35-25-33-58(45-63)55-28-18-14-19-29-55/h13-21,24-39,44-45,47-53H,22-23,40-43,46H2,1-12H3
InChIKeyAYNDUHBDLAOOMR-UHFFFAOYSA-N
MW1158.44 g/mol
LogP21.65
Rot. Bonds7

About 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine

27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine (PubChem CID 174124983) has the molecular formula C85H84BN3 and a molecular weight of 1158.44 g/mol. Its IUPAC name is 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine.

Molecular Properties

Compound Name27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine
PubChem CID174124983
Molecular FormulaC85H84BN3
Molecular Weight1158.44 g/mol
Exact Mass1157.68
IUPAC Name27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine
SMILESCC(C)(C)c1ccc(N2c3cc(N(c4cccc(-c5ccccc5)c4)c4cccc(-c5ccccc5)c4)cc4c3B(c3c2ccc2c3Cc3cc5c(cc3-2)C(C)(C)CCC5(C)C)N2c3c-4cc(C(C)(C)C)cc3C3(C)CCCCC23C)c(-c2ccccc2)c1
InChIInChI=1S/C85H84BN3/c1-80(2,3)60-36-38-74(67(48-60)56-30-20-15-21-31-56)88-75-39-37-65-66-53-72-71(82(7,8)42-43-83(72,9)10)47-59(66)46-68(65)77(75)86-78-69(70-49-61(81(4,5)6)50-73-79(70)89(86)85(12)41-23-22-40-84(73,85)11)51-64(52-76(78)88)87(62-34-24-32-57(44-62)54-26-16-13-17-27-54)63-35-25-33-58(45-63)55-28-18-14-19-29-55/h13-21,24-39,44-45,47-53H,22-23,40-43,46H2,1-12H3
InChIKeyAYNDUHBDLAOOMR-UHFFFAOYSA-N
XLogP21.65
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.44
LogP ≤ 521.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine with MolForge

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Related Compounds

27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene
CID 174124783
27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-22-(2,4,6-trimethylphenyl)-4-oxa-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaene
CID 174124884
27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-oxa-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene
CID 174124778
11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene
CID 174128791
11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene
CID 174130647
11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-23,37-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14(40),15,17,19,21,24,27(39),28,30(38),31,33,35-pentadecaene
CID 174130634
4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine
CID 174124971
11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaen-14-amine
CID 167385693
22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
CID 167393490
4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,21,21,25,25,28,28-nonamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene
CID 164842382
11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene
CID 174124860
4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine
CID 164842003

Frequently Asked Questions

What is the IUPAC name of 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine?
The IUPAC name of 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine (CID 174124983) is 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine.
What is the SMILES notation for 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine?
The canonical SMILES for 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine is CC(C)(C)c1ccc(N2c3cc(N(c4cccc(-c5ccccc5)c4)c4cccc(-c5ccccc5)c4)cc4c3B(c3c2ccc2c3Cc3cc5c(cc3-2)C(C)(C)CCC5(C)C)N2c3c-4cc(C(C)(C)C)cc3C3(C)CCCCC23C)c(-c2ccccc2)c1.
What is the InChIKey of 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine?
The InChIKey is AYNDUHBDLAOOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H84BN3/c1-80(2,3)60-36-38-74(67(48-60)56-30-20-15-21-31-56)88-75-39-37-65-66-53-72-71(82(7,8)42-43-83(72,9)10)47-59(66)46-68(65)77(75)86-78-69(70-49-61(81(4,5)6)50-73-79(70)89(86)85(12)41-23-22-40-84(73,85)11)51-64(52-76(78)88)87(62-34-24-32-57(44-62)54-26-16-13-17-27-54)63-35-25-33-58(45-63)55-28-18-14-19-29-55/h13-21,24-39,44-45,47-53H,22-23,40-43,46H2,1-12H3.
What are the key properties of 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine?
27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine has a molecular weight of 1158.44 g/mol, XLogP of 21.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-N,N-bis(3-phenylphenyl)-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaen-22-amine is sourced from PubChem (CID 174124983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).