boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane

C98H70B2ClN8O4- — CID 165068989

IUPACboranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
SMILESC.C.Clc1ccc2c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3oc4ccccc4c3c2c1.[BH4-].[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4c4oc5ccccc5c4c3c2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1
InChIInChI=1S/C48H28N4O.C41H24ClN3O.C7H6BNO2.2CH4.BH4/c1-49-37-23-19-30(20-24-37)34-21-25-38-39-26-22-35(29-42(39)45-44(41(38)28-34)40-17-8-9-18-43(40)53-45)33-15-10-16-36(27-33)48-51-46(31-11-4-2-5-12-31)50-47(52-48)32-13-6-3-7-14-32;42-30-19-21-31-32-20-18-28(23-35(32)38-37(34(31)24-30)33-16-7-8-17-36(33)46-38)27-14-9-15-29(22-27)41-44-39(25-10-3-1-4-11-25)43-40(45-41)26-12-5-2-6-13-26;1-9-7-4-2-6(3-5-7)8(10)11;;;/h2-29H;1-24H;2-5,10-11H;3*1H4/q;;;;;-1
InChIKeySLDKFRZSPXYMBB-UHFFFAOYSA-N
MW1480.77 g/mol
LogP24.10
Rot. Bonds10

About boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane

boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane (PubChem CID 165068989) has the molecular formula C98H70B2ClN8O4- and a molecular weight of 1480.77 g/mol. Its IUPAC name is boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane.

Molecular Properties

Compound Nameboranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
PubChem CID165068989
Molecular FormulaC98H70B2ClN8O4-
Molecular Weight1480.77 g/mol
Exact Mass1479.54
IUPAC Nameboranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
SMILESC.C.Clc1ccc2c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3oc4ccccc4c3c2c1.[BH4-].[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4c4oc5ccccc5c4c3c2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1
InChIInChI=1S/C48H28N4O.C41H24ClN3O.C7H6BNO2.2CH4.BH4/c1-49-37-23-19-30(20-24-37)34-21-25-38-39-26-22-35(29-42(39)45-44(41(38)28-34)40-17-8-9-18-43(40)53-45)33-15-10-16-36(27-33)48-51-46(31-11-4-2-5-12-31)50-47(52-48)32-13-6-3-7-14-32;42-30-19-21-31-32-20-18-28(23-35(32)38-37(34(31)24-30)33-16-7-8-17-36(33)46-38)27-14-9-15-29(22-27)41-44-39(25-10-3-1-4-11-25)43-40(45-41)26-12-5-2-6-13-26;1-9-7-4-2-6(3-5-7)8(10)11;;;/h2-29H;1-24H;2-5,10-11H;3*1H4/q;;;;;-1
InChIKeySLDKFRZSPXYMBB-UHFFFAOYSA-N
XLogP24.10
TPSA152.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001480.77
LogP ≤ 524.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane with MolForge

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Related Compounds

boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165053347
2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
CID 165005076
2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine
CID 164784947
3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
CID 164785014
2-[3-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139338120
4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile
CID 164784995
2-[4-[8-(4-isocyanophenyl)dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 153433567
4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
CID 167085225
dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 159291210
2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543234
2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134299585
3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile
CID 164785022

Frequently Asked Questions

What is the IUPAC name of boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?
The IUPAC name of boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane (CID 165068989) is boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane.
What is the SMILES notation for boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?
The canonical SMILES for boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane is C.C.Clc1ccc2c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3oc4ccccc4c3c2c1.[BH4-].[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4c4oc5ccccc5c4c3c2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1.
What is the InChIKey of boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?
The InChIKey is SLDKFRZSPXYMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O.C41H24ClN3O.C7H6BNO2.2CH4.BH4/c1-49-37-23-19-30(20-24-37)34-21-25-38-39-26-22-35(29-42(39)45-44(41(38)28-34)40-17-8-9-18-43(40)53-45)33-15-10-16-36(27-33)48-51-46(31-11-4-2-5-12-31)50-47(52-48)32-13-6-3-7-14-32;42-30-19-21-31-32-20-18-28(23-35(32)38-37(34(31)24-30)33-16-7-8-17-36(33)46-38)27-14-9-15-29(22-27)41-44-39(25-10-3-1-4-11-25)43-40(45-41)26-12-5-2-6-13-26;1-9-7-4-2-6(3-5-7)8(10)11;;;/h2-29H;1-24H;2-5,10-11H;3*1H4/q;;;;;-1.
What are the key properties of boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?
boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane has a molecular weight of 1480.77 g/mol, XLogP of 24.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-isocyanophenyl)boronic acid;2-[3-[11-(4-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane is sourced from PubChem (CID 165068989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).