3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C50H38BClN4O2 — CID 157381354

IUPAC3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESCC1(C)OB(c2cccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)OC1(C)C.N#Cc1cccc(-c2cc(Cl)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C33H28BNO2.C17H10ClN3/c1-32(2)33(3,4)37-34(36-32)24-13-9-12-23(20-24)29-27-18-16-21-10-5-7-14-25(21)30(27)35-31-26-15-8-6-11-22(26)17-19-28(29)31;18-16-10-15(14-8-4-5-12(9-14)11-19)20-17(21-16)13-6-2-1-3-7-13/h5-20H,1-4H3;1-10H
InChIKeyBKXOLCUAJBRDHC-UHFFFAOYSA-N
MW773.15 g/mol
LogP12.00
Rot. Bonds4

About 3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 157381354) has the molecular formula C50H38BClN4O2 and a molecular weight of 773.15 g/mol. Its IUPAC name is 3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID157381354
Molecular FormulaC50H38BClN4O2
Molecular Weight773.15 g/mol
Exact Mass772.28
IUPAC Name3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESCC1(C)OB(c2cccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)OC1(C)C.N#Cc1cccc(-c2cc(Cl)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C33H28BNO2.C17H10ClN3/c1-32(2)33(3,4)37-34(36-32)24-13-9-12-23(20-24)29-27-18-16-21-10-5-7-14-25(21)30(27)35-31-26-15-8-6-11-22(26)17-19-28(29)31;18-16-10-15(14-8-4-5-12(9-14)11-19)20-17(21-16)13-6-2-1-3-7-13/h5-20H,1-4H3;1-10H
InChIKeyBKXOLCUAJBRDHC-UHFFFAOYSA-N
XLogP12.00
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.15
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine
CID 157097657
2-Phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[h]quinazoline
CID 89981680
4-[6-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile
CID 118332161
4-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile
CID 118332356
4-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile
CID 118334130
4-[22-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile
CID 118546442
4-[18-(4,6-Diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile
CID 118548689
4,7-Diphenyl-2-[3-(1-phenylisoquinolin-3-yl)-5-(4-phenylnaphthalen-2-yl)phenyl]quinazoline
CID 118552490
4-[5-(4-Naphthalen-2-yl-2-propan-2-ylquinolin-7-yl)naphthalen-2-yl]-2-propan-2-ylquinazoline
CID 134517109
4-[6-(4-Cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile
CID 134591920
4-[6-(4-Cyanophenyl)-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile
CID 134601853
2-Chloro-5-[4-(7-phenylbenzo[c]carbazol-3-yl)quinazolin-2-yl]benzonitrile
CID 139327757

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 157381354) is 3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is CC1(C)OB(c2cccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)OC1(C)C.N#Cc1cccc(-c2cc(Cl)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is BKXOLCUAJBRDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BNO2.C17H10ClN3/c1-32(2)33(3,4)37-34(36-32)24-13-9-12-23(20-24)29-27-18-16-21-10-5-7-14-25(21)30(27)35-31-26-15-8-6-11-22(26)17-19-28(29)31;18-16-10-15(14-8-4-5-12(9-14)11-19)20-17(21-16)13-6-2-1-3-7-13/h5-20H,1-4H3;1-10H.
What are the key properties of 3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 773.15 g/mol, XLogP of 12.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-phenylpyrimidin-4-yl)benzonitrile;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 157381354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).