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

C69H75BN2O — CID 174124884

IUPAC27-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
SMILESCc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2ccc5c(oc6cc7c(cc65)C(C)(C)CCC7(C)C)c2B4N2c4c-3cc(C(C)(C)C)cc4C3(C)CCCCC23C)c(C)c1
InChIInChI=1S/C69H75BN2O/c1-40-31-41(2)59(42(3)32-40)44-33-50-51-36-46(65(7,8)9)37-54-62(51)72(69(15)28-20-19-27-68(54,69)14)70-60(50)57(34-44)71(55-25-23-45(64(4,5)6)35-48(55)43-21-17-16-18-22-43)56-26-24-47-49-38-52-53(39-58(49)73-63(47)61(56)70)67(12,13)30-29-66(52,10)11/h16-18,21-26,31-39H,19-20,27-30H2,1-15H3
InChIKeyAPCLWVYGOZFDFJ-UHFFFAOYSA-N
MW959.18 g/mol
LogP17.77
Rot. Bonds3

About 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

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 (PubChem CID 174124884) has the molecular formula C69H75BN2O and a molecular weight of 959.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name27-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
PubChem CID174124884
Molecular FormulaC69H75BN2O
Molecular Weight959.18 g/mol
Exact Mass958.60
IUPAC Name27-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
SMILESCc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2ccc5c(oc6cc7c(cc65)C(C)(C)CCC7(C)C)c2B4N2c4c-3cc(C(C)(C)C)cc4C3(C)CCCCC23C)c(C)c1
InChIInChI=1S/C69H75BN2O/c1-40-31-41(2)59(42(3)32-40)44-33-50-51-36-46(65(7,8)9)37-54-62(51)72(69(15)28-20-19-27-68(54,69)14)70-60(50)57(34-44)71(55-25-23-45(64(4,5)6)35-48(55)43-21-17-16-18-22-43)56-26-24-47-49-38-52-53(39-58(49)73-63(47)61(56)70)67(12,13)30-29-66(52,10)11/h16-18,21-26,31-39H,19-20,27-30H2,1-15H3
InChIKeyAPCLWVYGOZFDFJ-UHFFFAOYSA-N
XLogP17.77
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.18
LogP ≤ 517.77
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-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 with MolForge

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Related Compounds

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
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
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-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
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
19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene]
CID 174123951
11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene
CID 174130632
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
23-tert-butyl-9,9,12,12,26,31-hexamethyl-19,35-diphenyl-16-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.05,17.06,15.08,13.026,31.033,37.032,38]octatriaconta-1(37),2(18),3,5(17),6,8(13),14,21,23,25(38),33,35-dodecaene
CID 174124875
4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-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-decaen-16-amine
CID 164841888
23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene
CID 174123698
4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene
CID 164842211

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2ccc5c(oc6cc7c(cc65)C(C)(C)CCC7(C)C)c2B4N2c4c-3cc(C(C)(C)C)cc4C3(C)CCCCC23C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is APCLWVYGOZFDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H75BN2O/c1-40-31-41(2)59(42(3)32-40)44-33-50-51-36-46(65(7,8)9)37-54-62(51)72(69(15)28-20-19-27-68(54,69)14)70-60(50)57(34-44)71(55-25-23-45(64(4,5)6)35-48(55)43-21-17-16-18-22-43)56-26-24-47-49-38-52-53(39-58(49)73-63(47)61(56)70)67(12,13)30-29-66(52,10)11/h16-18,21-26,31-39H,19-20,27-30H2,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 959.18 g/mol, XLogP of 17.77, 3 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-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 is sourced from PubChem (CID 174124884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).