13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C33H28BNO2 — CID 140788221

IUPAC13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESCC1(C)OB(c2cc3c(-c4ccccc4)nc4ccc5ccccc5c4c3c3ccccc23)OC1(C)C
InChIInChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)27-20-26-29(25-17-11-10-16-24(25)27)30-23-15-9-8-12-21(23)18-19-28(30)35-31(26)22-13-6-5-7-14-22/h5-20H,1-4H3
InChIKeyBJMKRLOYGYLPNW-UHFFFAOYSA-N
MW481.40 g/mol
LogP7.66
Rot. Bonds2

About 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 140788221) has the molecular formula C33H28BNO2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
PubChem CID140788221
Molecular FormulaC33H28BNO2
Molecular Weight481.40 g/mol
Exact Mass481.22
IUPAC Name13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESCC1(C)OB(c2cc3c(-c4ccccc4)nc4ccc5ccccc5c4c3c3ccccc23)OC1(C)C
InChIInChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)27-20-26-29(25-17-11-10-16-24(25)27)30-23-15-9-8-12-21(23)18-19-28(30)35-31(26)22-13-6-5-7-14-22/h5-20H,1-4H3
InChIKeyBJMKRLOYGYLPNW-UHFFFAOYSA-N
XLogP7.66
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene 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

Benz(c)acridine
CID 9181
Dibenz(a,j)acridine
CID 9177
DIBENZ(a,h)ACRIDINE
CID 9183
Dibenz(c,h)acridine
CID 9178
Benz(a)acridine
CID 9180
7-Methylbenz(c)acridine
CID 76861
Dibenz(a,c)acridine
CID 9165
7,9-Dimethylbenz(c)acridine
CID 13757
7,10-Dimethylbenz(c)acridine
CID 16936
1,2,3,4,6,7-Tribenzophenazine
CID 136037
1,3-Diphenyl-benzo(F)quinoline
CID 3094016
2-Phenylbenzo(h)quinoline
CID 3669703

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The IUPAC name of 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 140788221) is 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The canonical SMILES for 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is CC1(C)OB(c2cc3c(-c4ccccc4)nc4ccc5ccccc5c4c3c3ccccc23)OC1(C)C.
What is the InChIKey of 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The InChIKey is BJMKRLOYGYLPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)27-20-26-29(25-17-11-10-16-24(25)27)30-23-15-9-8-12-21(23)18-19-28(30)35-31(26)22-13-6-5-7-14-22/h5-20H,1-4H3.
What are the key properties of 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 481.40 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 140788221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).