33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene

C42H25BN2O — CID 140834924

IUPAC33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(c5c6ccccc6oc5c32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C42H25BN2O/c1-2-14-26(15-3-1)44-33-22-10-6-18-29(33)39-40-37(38-31-20-8-13-25-36(31)46-42(38)41(39)44)30-19-7-12-24-35(30)45-34-23-11-5-17-28(34)27-16-4-9-21-32(27)43(40)45/h1-25H
InChIKeyPTRFPAIPRJAJHI-UHFFFAOYSA-N
MW584.49 g/mol
LogP9.59
Rot. Bonds1

About 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene

33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene (PubChem CID 140834924) has the molecular formula C42H25BN2O and a molecular weight of 584.49 g/mol. Its IUPAC name is 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene.

Molecular Properties

Compound Name33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene
PubChem CID140834924
Molecular FormulaC42H25BN2O
Molecular Weight584.49 g/mol
Exact Mass584.21
IUPAC Name33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(c5c6ccccc6oc5c32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C42H25BN2O/c1-2-14-26(15-3-1)44-33-22-10-6-18-29(33)39-40-37(38-31-20-8-13-25-36(31)46-42(38)41(39)44)30-19-7-12-24-35(30)45-34-23-11-5-17-28(34)27-16-4-9-21-32(27)43(40)45/h1-25H
InChIKeyPTRFPAIPRJAJHI-UHFFFAOYSA-N
XLogP9.59
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene with MolForge

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Related Compounds

24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene
CID 140834953
9-dibenzofuran-1-yl-10-phenyl-[1]benzofuro[3,2-b]indole
CID 164828494
34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
CID 140834984
5-methyl-6-(2-methylphenyl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 144726077
32,37-diphenyl-2,32,37-triaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.025,33.026,31]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25(33),26,28,30,34,39-octadecaene
CID 140834737
12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene
CID 140834972
36-phenyl-39-thia-15,36-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,29(37),30,32,34-octadecaene
CID 140834986
9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138729692
34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
CID 140834902
18-phenyl-9-triphenylen-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634541
12-(9-phenylcarbazol-4-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359210
33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene
CID 140834870

Frequently Asked Questions

What is the IUPAC name of 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene?
The IUPAC name of 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene (CID 140834924) is 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene.
What is the SMILES notation for 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene?
The canonical SMILES for 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene is c1ccc(-n2c3ccccc3c3c4c(c5c6ccccc6oc5c32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene?
The InChIKey is PTRFPAIPRJAJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2O/c1-2-14-26(15-3-1)44-33-22-10-6-18-29(33)39-40-37(38-31-20-8-13-25-36(31)46-42(38)41(39)44)30-19-7-12-24-35(30)45-34-23-11-5-17-28(34)27-16-4-9-21-32(27)43(40)45/h1-25H.
What are the key properties of 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene?
33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene has a molecular weight of 584.49 g/mol, XLogP of 9.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene is sourced from PubChem (CID 140834924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).