22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene

C45H33BN2O — CID 174127094

IUPAC22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
SMILESCc1cc2c3c(c1)-n1c4c(cccc4c4ccc5ccccc5c41)B3N(c1cccc3c1oc1ccccc13)c1ccc(C(C)(C)C)cc1-2
InChIInChI=1S/C45H33BN2O/c1-26-23-35-34-25-28(45(2,3)4)20-22-37(34)48(38-17-10-15-33-30-13-7-8-18-40(30)49-44(33)38)46-36-16-9-14-31-32-21-19-27-11-5-6-12-29(27)42(32)47(43(31)36)39(24-26)41(35)46/h5-25H,1-4H3
InChIKeyDRMZABMCKGLKLD-UHFFFAOYSA-N
MW628.58 g/mol
LogP10.68
Rot. Bonds1

About 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene

22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene (PubChem CID 174127094) has the molecular formula C45H33BN2O and a molecular weight of 628.58 g/mol. Its IUPAC name is 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene.

Molecular Properties

Compound Name22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
PubChem CID174127094
Molecular FormulaC45H33BN2O
Molecular Weight628.58 g/mol
Exact Mass628.27
IUPAC Name22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
SMILESCc1cc2c3c(c1)-n1c4c(cccc4c4ccc5ccccc5c41)B3N(c1cccc3c1oc1ccccc13)c1ccc(C(C)(C)C)cc1-2
InChIInChI=1S/C45H33BN2O/c1-26-23-35-34-25-28(45(2,3)4)20-22-37(34)48(38-17-10-15-33-30-13-7-8-18-40(30)49-44(33)38)46-36-16-9-14-31-32-21-19-27-11-5-6-12-29(27)42(32)47(43(31)36)39(24-26)41(35)46/h5-25H,1-4H3
InChIKeyDRMZABMCKGLKLD-UHFFFAOYSA-N
XLogP10.68
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene 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

18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
CID 174014791
N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine
CID 174127095
9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene
CID 174130258
N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine
CID 174130188
2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene
CID 174127123
N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine
CID 174127772
23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene
CID 171751893
23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene
CID 171751891
26-dibenzofuran-4-yl-15-oxa-10-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.034,39.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33(42),34,36,38,40-icosaene
CID 174127717
23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene
CID 174123440
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
CID 174123443
38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene
CID 174127725

Frequently Asked Questions

What is the IUPAC name of 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene?
The IUPAC name of 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene (CID 174127094) is 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene.
What is the SMILES notation for 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene?
The canonical SMILES for 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene is Cc1cc2c3c(c1)-n1c4c(cccc4c4ccc5ccccc5c41)B3N(c1cccc3c1oc1ccccc13)c1ccc(C(C)(C)C)cc1-2.
What is the InChIKey of 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene?
The InChIKey is DRMZABMCKGLKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33BN2O/c1-26-23-35-34-25-28(45(2,3)4)20-22-37(34)48(38-17-10-15-33-30-13-7-8-18-40(30)49-44(33)38)46-36-16-9-14-31-32-21-19-27-11-5-6-12-29(27)42(32)47(43(31)36)39(24-26)41(35)46/h5-25H,1-4H3.
What are the key properties of 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene?
22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene has a molecular weight of 628.58 g/mol, XLogP of 10.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene is sourced from PubChem (CID 174127094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).