28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene

C57H55BN2 — CID 174134086

IUPAC28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene
SMILESCCCCc1cc2c3c(c1)N1c4cc5c(cc4C(C)(C)c4cccc(c41)B3N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1ccccc1-2)C(C)(C)CCC5(C)C
InChIInChI=1S/C57H55BN2/c1-8-9-19-37-30-44-43-24-16-17-27-50(43)60(42-33-40(38-20-12-10-13-21-38)32-41(34-42)39-22-14-11-15-23-39)58-49-26-18-25-45-54(49)59(52(31-37)53(44)58)51-36-47-46(35-48(51)57(45,6)7)55(2,3)28-29-56(47,4)5/h10-18,20-27,30-36H,8-9,19,28-29H2,1-7H3
InChIKeyIUTNDDRIUMQUJU-UHFFFAOYSA-N
MW778.89 g/mol
LogP14.06
Rot. Bonds6

About 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene

28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene (PubChem CID 174134086) has the molecular formula C57H55BN2 and a molecular weight of 778.89 g/mol. Its IUPAC name is 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene.

Molecular Properties

Compound Name28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene
PubChem CID174134086
Molecular FormulaC57H55BN2
Molecular Weight778.89 g/mol
Exact Mass778.45
IUPAC Name28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene
SMILESCCCCc1cc2c3c(c1)N1c4cc5c(cc4C(C)(C)c4cccc(c41)B3N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1ccccc1-2)C(C)(C)CCC5(C)C
InChIInChI=1S/C57H55BN2/c1-8-9-19-37-30-44-43-24-16-17-27-50(43)60(42-33-40(38-20-12-10-13-21-38)32-41(34-42)39-22-14-11-15-23-39)58-49-26-18-25-45-54(49)59(52(31-37)53(44)58)51-36-47-46(35-48(51)57(45,6)7)55(2,3)28-29-56(47,4)5/h10-18,20-27,30-36H,8-9,19,28-29H2,1-7H3
InChIKeyIUTNDDRIUMQUJU-UHFFFAOYSA-N
XLogP14.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.89
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6,9,9,25,25-hexamethyl-15-pentyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174017012
5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene
CID 174016958
N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine
CID 174142756
36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene
CID 174142896
15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174017021
13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene
CID 174123240
7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene
CID 174016749
6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174123290
7,7,22,22-tetramethyl-17-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene
CID 174018136
27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
CID 174134569
19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene
CID 174016695
26,26,30,30,33,33-hexamethyl-15-phenyl-19-(3-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene
CID 174017345

Frequently Asked Questions

What is the IUPAC name of 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene?
The IUPAC name of 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene (CID 174134086) is 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene.
What is the SMILES notation for 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene?
The canonical SMILES for 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene is CCCCc1cc2c3c(c1)N1c4cc5c(cc4C(C)(C)c4cccc(c41)B3N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1ccccc1-2)C(C)(C)CCC5(C)C.
What is the InChIKey of 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene?
The InChIKey is IUTNDDRIUMQUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55BN2/c1-8-9-19-37-30-44-43-24-16-17-27-50(43)60(42-33-40(38-20-12-10-13-21-38)32-41(34-42)39-22-14-11-15-23-39)58-49-26-18-25-45-54(49)59(52(31-37)53(44)58)51-36-47-46(35-48(51)57(45,6)7)55(2,3)28-29-56(47,4)5/h10-18,20-27,30-36H,8-9,19,28-29H2,1-7H3.
What are the key properties of 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene?
28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene has a molecular weight of 778.89 g/mol, XLogP of 14.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene is sourced from PubChem (CID 174134086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).