17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene

C38H21BN2O — CID 162427614

IUPAC17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene
SMILESc1ccc(-c2cc3c4c(c2)-n2c5ccccc5n5c6ccccc6c(c25)B4c2c-3ccc3oc4ccccc4c23)cc1
InChIInChI=1S/C38H21BN2O/c1-2-10-22(11-3-1)23-20-27-24-18-19-33-34(26-13-5-9-17-32(26)42-33)36(24)39-35(27)31(21-23)41-30-16-8-7-15-29(30)40-28-14-6-4-12-25(28)37(39)38(40)41/h1-21H
InChIKeyNNNUISVDNQVXAU-UHFFFAOYSA-N
MW532.41 g/mol
LogP7.41
Rot. Bonds1

About 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene

17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene (PubChem CID 162427614) has the molecular formula C38H21BN2O and a molecular weight of 532.41 g/mol. Its IUPAC name is 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene.

Molecular Properties

Compound Name17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene
PubChem CID162427614
Molecular FormulaC38H21BN2O
Molecular Weight532.41 g/mol
Exact Mass532.17
IUPAC Name17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene
SMILESc1ccc(-c2cc3c4c(c2)-n2c5ccccc5n5c6ccccc6c(c25)B4c2c-3ccc3oc4ccccc4c23)cc1
InChIInChI=1S/C38H21BN2O/c1-2-10-22(11-3-1)23-20-27-24-18-19-33-34(26-13-5-9-17-32(26)42-33)36(24)39-35(27)31(21-23)41-30-16-8-7-15-29(30)40-28-14-6-4-12-25(28)37(39)38(40)41/h1-21H
InChIKeyNNNUISVDNQVXAU-UHFFFAOYSA-N
XLogP7.41
TPSA22.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.41
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene with MolForge

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Related Compounds

10-dibenzofuran-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008010
11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-8,14-bis[2-(3,5-ditert-butylphenyl)dibenzofuran-1-yl]-5,17-bis(2-phenylcarbazol-9-yl)-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 177067487
4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene
CID 168728436
11-carbazol-9-yl-5,17-di(dibenzofuran-1-yl)-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 174089572
30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene
CID 169279734
3-carbazol-9-yl-9-(3-phenyldibenzofuran-1-yl)carbazole
CID 170386086
4-(9-phenylcarbazol-4-yl)-9-[3-(4-phenylphenyl)dibenzofuran-1-yl]carbazole
CID 167200557
11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-yl]-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 177067528
4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-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 171399750
3-[1-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]-9-(4-phenylphenyl)carbazole
CID 158968251
9-dibenzofuran-1-yl-14-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 171414752
2-(9-phenylcarbazol-2-yl)-9-[3-(4-phenylphenyl)dibenzofuran-1-yl]carbazole
CID 167201074

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene?
The IUPAC name of 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene (CID 162427614) is 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene.
What is the SMILES notation for 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene?
The canonical SMILES for 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene is c1ccc(-c2cc3c4c(c2)-n2c5ccccc5n5c6ccccc6c(c25)B4c2c-3ccc3oc4ccccc4c23)cc1.
What is the InChIKey of 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene?
The InChIKey is NNNUISVDNQVXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21BN2O/c1-2-10-22(11-3-1)23-20-27-24-18-19-33-34(26-13-5-9-17-32(26)42-33)36(24)39-35(27)31(21-23)41-30-16-8-7-15-29(30)40-28-14-6-4-12-25(28)37(39)38(40)41/h1-21H.
What are the key properties of 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene?
17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene has a molecular weight of 532.41 g/mol, XLogP of 7.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene is sourced from PubChem (CID 162427614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).