18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene

C40H38BN5O — CID 166583568

IUPAC18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene
SMILESCN1c2ccc(-c3ccc(N4c5cccc6c5B5c7c(cccc7-c7c5c4cc4c7N(C)C(C)(C)N4C)O6)cc3)cc2N(C)C1(C)C
InChIInChI=1S/C40H38BN5O/c1-39(2)42(5)27-20-17-24(21-29(27)43(39)6)23-15-18-25(19-16-23)46-28-12-10-14-33-36(28)41-35-26(11-9-13-32(35)47-33)34-37(41)30(46)22-31-38(34)45(8)40(3,4)44(31)7/h9-22H,1-8H3
InChIKeyCIRXHRCLSCVHLC-UHFFFAOYSA-N
MW615.59 g/mol
LogP6.98
Rot. Bonds2

About 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene

18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene (PubChem CID 166583568) has the molecular formula C40H38BN5O and a molecular weight of 615.59 g/mol. Its IUPAC name is 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

Compound Name18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene
PubChem CID166583568
Molecular FormulaC40H38BN5O
Molecular Weight615.59 g/mol
Exact Mass615.32
IUPAC Name18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene
SMILESCN1c2ccc(-c3ccc(N4c5cccc6c5B5c7c(cccc7-c7c5c4cc4c7N(C)C(C)(C)N4C)O6)cc3)cc2N(C)C1(C)C
InChIInChI=1S/C40H38BN5O/c1-39(2)42(5)27-20-17-24(21-29(27)43(39)6)23-15-18-25(19-16-23)46-28-12-10-14-33-36(28)41-35-26(11-9-13-32(35)47-33)34-37(41)30(46)22-31-38(34)45(8)40(3,4)44(31)7/h9-22H,1-8H3
InChIKeyCIRXHRCLSCVHLC-UHFFFAOYSA-N
XLogP6.98
TPSA25.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.59
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene with MolForge

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Related Compounds

5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849562
22,30-diphenyl-11,16-dioxa-22,30-diaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568329
4,14-diphenyl-8-oxa-14-aza-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 123449236
14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 145400725
19-(9,9-dimethyl-10-phenylacridin-2-yl)-22-(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
CID 172518469
22-phenyl-11-[3-(22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;22-phenyl-11-[4-(22-phenyl-8-oxa-14-thia-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-8-oxa-14-thia-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-5-[4-(8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 158402798
14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one
CID 168741881
14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene
CID 170544274
9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-12,28-dioxa-18,22-diaza-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(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
CID 164733064
3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 167381299
36-carbazol-9-yl-3,23,29-triphenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176832044
32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 167351668

Frequently Asked Questions

What is the IUPAC name of 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene?
The IUPAC name of 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene (CID 166583568) is 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene.
What is the SMILES notation for 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene?
The canonical SMILES for 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene is CN1c2ccc(-c3ccc(N4c5cccc6c5B5c7c(cccc7-c7c5c4cc4c7N(C)C(C)(C)N4C)O6)cc3)cc2N(C)C1(C)C.
What is the InChIKey of 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene?
The InChIKey is CIRXHRCLSCVHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38BN5O/c1-39(2)42(5)27-20-17-24(21-29(27)43(39)6)23-15-18-25(19-16-23)46-28-12-10-14-33-36(28)41-35-26(11-9-13-32(35)47-33)34-37(41)30(46)22-31-38(34)45(8)40(3,4)44(31)7/h9-22H,1-8H3.
What are the key properties of 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene?
18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 615.59 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 166583568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).