16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene

C30H26BNO — CID 170652261

IUPAC16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene
SMILESCc1ccc2c(c1)c1cc(C)cc3c1n2B1c2ccccc2Oc2cc(C(C)(C)C)cc-3c21
InChIInChI=1S/C30H26BNO/c1-17-10-11-25-20(12-17)22-13-18(2)14-23-21-15-19(30(3,4)5)16-27-28(21)31(32(25)29(22)23)24-8-6-7-9-26(24)33-27/h6-16H,1-5H3
InChIKeyROOUOKPLPPEZLI-UHFFFAOYSA-N
MW427.36 g/mol
LogP6.45
Rot. Bonds

About 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene

16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene (PubChem CID 170652261) has the molecular formula C30H26BNO and a molecular weight of 427.36 g/mol. Its IUPAC name is 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene.

Molecular Properties

Compound Name16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene
PubChem CID170652261
Molecular FormulaC30H26BNO
Molecular Weight427.36 g/mol
Exact Mass427.21
IUPAC Name16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene
SMILESCc1ccc2c(c1)c1cc(C)cc3c1n2B1c2ccccc2Oc2cc(C(C)(C)C)cc-3c21
InChIInChI=1S/C30H26BNO/c1-17-10-11-25-20(12-17)22-13-18(2)14-23-21-15-19(30(3,4)5)16-27-28(21)31(32(25)29(22)23)24-8-6-7-9-26(24)33-27/h6-16H,1-5H3
InChIKeyROOUOKPLPPEZLI-UHFFFAOYSA-N
XLogP6.45
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-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

22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 174139630
6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine
CID 174126918
11-tert-butyl-21,23-dimethyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3,5,7,9(33),10,12,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene
CID 162775456
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
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
15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525676
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-3,6-dimethylcarbazole
CID 163727345
6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
CID 171751988
16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene
CID 174068415
16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene
CID 171418043
6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
CID 168797328
6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene
CID 170689957

Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene?
The IUPAC name of 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene (CID 170652261) is 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene.
What is the SMILES notation for 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene?
The canonical SMILES for 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene is Cc1ccc2c(c1)c1cc(C)cc3c1n2B1c2ccccc2Oc2cc(C(C)(C)C)cc-3c21.
What is the InChIKey of 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene?
The InChIKey is ROOUOKPLPPEZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BNO/c1-17-10-11-25-20(12-17)22-13-18(2)14-23-21-15-19(30(3,4)5)16-27-28(21)31(32(25)29(22)23)24-8-6-7-9-26(24)33-27/h6-16H,1-5H3.
What are the key properties of 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene?
16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene has a molecular weight of 427.36 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene is sourced from PubChem (CID 170652261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).