13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene

C44H36BNO2 — CID 170541100

IUPAC13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene
SMILESCc1cc(C)c(-c2ccc(N3c4ccc(-c5c(C)cc(C)cc5C)cc4B4Oc5ccccc5-c5c4c3cc3occc53)cc2)c(C)c1
InChIInChI=1S/C44H36BNO2/c1-25-19-27(3)41(28(4)20-25)31-11-14-33(15-12-31)46-37-16-13-32(42-29(5)21-26(2)22-30(42)6)23-36(37)45-44-38(46)24-40-35(17-18-47-40)43(44)34-9-7-8-10-39(34)48-45/h7-24H,1-6H3
InChIKeySKVKDSSCROKLQM-UHFFFAOYSA-N
MW621.59 g/mol
LogP10.57
Rot. Bonds3

About 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene

13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene (PubChem CID 170541100) has the molecular formula C44H36BNO2 and a molecular weight of 621.59 g/mol. Its IUPAC name is 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene.

Molecular Properties

Compound Name13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene
PubChem CID170541100
Molecular FormulaC44H36BNO2
Molecular Weight621.59 g/mol
Exact Mass621.28
IUPAC Name13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene
SMILESCc1cc(C)c(-c2ccc(N3c4ccc(-c5c(C)cc(C)cc5C)cc4B4Oc5ccccc5-c5c4c3cc3occc53)cc2)c(C)c1
InChIInChI=1S/C44H36BNO2/c1-25-19-27(3)41(28(4)20-25)31-11-14-33(15-12-31)46-37-16-13-32(42-29(5)21-26(2)22-30(42)6)23-36(37)45-44-38(46)24-40-35(17-18-47-40)43(44)34-9-7-8-10-39(34)48-45/h7-24H,1-6H3
InChIKeySKVKDSSCROKLQM-UHFFFAOYSA-N
XLogP10.57
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.59
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene with MolForge

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Related Compounds

8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 166005750
12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene
CID 170540961
13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene
CID 170541032
11-methyl-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 165152756
8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 166005835
4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile
CID 166005754
8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 156752060
4-carbazol-9-yl-8,14-diphenyl-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 166005853
8-[4-(1-benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171429936
25,32-bis(2,6-dimethylphenyl)-N,N,28-tris[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-12,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaen-15-amine
CID 168725492
19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene
CID 170540919
14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene
CID 171749712

Frequently Asked Questions

What is the IUPAC name of 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene?
The IUPAC name of 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene (CID 170541100) is 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene.
What is the SMILES notation for 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene?
The canonical SMILES for 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene is Cc1cc(C)c(-c2ccc(N3c4ccc(-c5c(C)cc(C)cc5C)cc4B4Oc5ccccc5-c5c4c3cc3occc53)cc2)c(C)c1.
What is the InChIKey of 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene?
The InChIKey is SKVKDSSCROKLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36BNO2/c1-25-19-27(3)41(28(4)20-25)31-11-14-33(15-12-31)46-37-16-13-32(42-29(5)21-26(2)22-30(42)6)23-36(37)45-44-38(46)24-40-35(17-18-47-40)43(44)34-9-7-8-10-39(34)48-45/h7-24H,1-6H3.
What are the key properties of 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene?
13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene has a molecular weight of 621.59 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene is sourced from PubChem (CID 170541100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).