18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene

C35H26BN3O2 — CID 163254423

IUPAC18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene
SMILESCC(C)(C)c1cc2ccc3c4c2c(c1)n1c2ccccc2nc1n4C1=C(Oc2ccccc2O1)B3c1ccccc1
InChIInChI=1S/C35H26BN3O2/c1-35(2,3)22-19-21-17-18-24-31-30(21)27(20-22)38-26-14-8-7-13-25(26)37-34(38)39(31)33-32(36(24)23-11-5-4-6-12-23)40-28-15-9-10-16-29(28)41-33/h4-20H,1-3H3
InChIKeyGJRHGCZXCVPGDQ-UHFFFAOYSA-N
MW531.42 g/mol
LogP6.65
Rot. Bonds1

About 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene

18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene (PubChem CID 163254423) has the molecular formula C35H26BN3O2 and a molecular weight of 531.42 g/mol. Its IUPAC name is 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene.

Molecular Properties

Compound Name18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene
PubChem CID163254423
Molecular FormulaC35H26BN3O2
Molecular Weight531.42 g/mol
Exact Mass531.21
IUPAC Name18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene
SMILESCC(C)(C)c1cc2ccc3c4c2c(c1)n1c2ccccc2nc1n4C1=C(Oc2ccccc2O1)B3c1ccccc1
InChIInChI=1S/C35H26BN3O2/c1-35(2,3)22-19-21-17-18-24-31-30(21)27(20-22)38-26-14-8-7-13-25(26)37-34(38)39(31)33-32(36(24)23-11-5-4-6-12-23)40-28-15-9-10-16-29(28)41-33/h4-20H,1-3H3
InChIKeyGJRHGCZXCVPGDQ-UHFFFAOYSA-N
XLogP6.65
TPSA40.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene 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-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene
CID 163254377
28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene
CID 163254414
6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene
CID 163254508
N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139480243
5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 165160516
N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 139480020
N,5-bis(4-phenylphenyl)-N-[5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazol-2-amine
CID 139482162
7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene
CID 177109471
11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine
CID 164930520
11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 160682530
1,2,3-trimethylimidazo[1,2-a]benzimidazole
CID 157483248
17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene
CID 163254398

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene?
The IUPAC name of 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene (CID 163254423) is 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene.
What is the SMILES notation for 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene?
The canonical SMILES for 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene is CC(C)(C)c1cc2ccc3c4c2c(c1)n1c2ccccc2nc1n4C1=C(Oc2ccccc2O1)B3c1ccccc1.
What is the InChIKey of 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene?
The InChIKey is GJRHGCZXCVPGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26BN3O2/c1-35(2,3)22-19-21-17-18-24-31-30(21)27(20-22)38-26-14-8-7-13-25(26)37-34(38)39(31)33-32(36(24)23-11-5-4-6-12-23)40-28-15-9-10-16-29(28)41-33/h4-20H,1-3H3.
What are the key properties of 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene?
18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene has a molecular weight of 531.42 g/mol, XLogP of 6.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-tert-butyl-12-phenyl-3,10-dioxa-1,21,28-triaza-12-boraoctacyclo[14.13.2.02,11.04,9.013,30.020,31.021,29.022,27]hentriaconta-2(11),4,6,8,13(30),14,16,18,20(31),22,24,26,28-tridecaene is sourced from PubChem (CID 163254423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).