16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene

C40H25BN2OS — CID 174015161

IUPAC16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
SMILESc1ccc(N2B3c4ccccc4N(c4ccccc4)c4cc5ccccc5c(c43)-c3cc4c(cc32)Sc2ccccc2O4)cc1
InChIInChI=1S/C40H25BN2OS/c1-3-14-27(15-4-1)42-32-20-10-9-19-31(32)41-40-34(42)23-26-13-7-8-18-29(26)39(40)30-24-36-38(45-37-22-12-11-21-35(37)44-36)25-33(30)43(41)28-16-5-2-6-17-28/h1-25H
InChIKeyOYFWBSGOBJSCAU-UHFFFAOYSA-N
MW592.53 g/mol
LogP9.80
Rot. Bonds2

About 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene

16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene (PubChem CID 174015161) has the molecular formula C40H25BN2OS and a molecular weight of 592.53 g/mol. Its IUPAC name is 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene.

Molecular Properties

Compound Name16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
PubChem CID174015161
Molecular FormulaC40H25BN2OS
Molecular Weight592.53 g/mol
Exact Mass592.18
IUPAC Name16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
SMILESc1ccc(N2B3c4ccccc4N(c4ccccc4)c4cc5ccccc5c(c43)-c3cc4c(cc32)Sc2ccccc2O4)cc1
InChIInChI=1S/C40H25BN2OS/c1-3-14-27(15-4-1)42-32-20-10-9-19-31(32)41-40-34(42)23-26-13-7-8-18-29(26)39(40)30-24-36-38(45-37-22-12-11-21-35(37)44-36)25-33(30)43(41)28-16-5-2-6-17-28/h1-25H
InChIKeyOYFWBSGOBJSCAU-UHFFFAOYSA-N
XLogP9.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene with MolForge

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Related Compounds

16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
CID 174015168
5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
CID 174015166
17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene
CID 174132655
17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene
CID 174125406
26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27,29,31-pentadecaene
CID 174126536
38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene
CID 174015638
28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene
CID 166527847
26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene
CID 174123065
41,48-diphenyl-21-oxa-15,35,54-trithia-41,48-diaza-1,8,28-triborahexadecacyclo[47.11.1.18,16.128,36.02,47.04,45.05,24.07,22.09,14.025,44.027,42.029,34.053,61.055,60.020,63.040,62]trihexaconta-2,4,6,9,11,13,16,18,20(63),22,24,26,29,31,33,36,38,40(62),42,44,46,49(61),50,52,55,57,59-heptacosaene
CID 163509775
24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene
CID 174126699
8,11,20-triphenyl-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 174016852
11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene
CID 174126882

Frequently Asked Questions

What is the IUPAC name of 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?
The IUPAC name of 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene (CID 174015161) is 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene.
What is the SMILES notation for 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?
The canonical SMILES for 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene is c1ccc(N2B3c4ccccc4N(c4ccccc4)c4cc5ccccc5c(c43)-c3cc4c(cc32)Sc2ccccc2O4)cc1.
What is the InChIKey of 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?
The InChIKey is OYFWBSGOBJSCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25BN2OS/c1-3-14-27(15-4-1)42-32-20-10-9-19-31(32)41-40-34(42)23-26-13-7-8-18-29(26)39(40)30-24-36-38(45-37-22-12-11-21-35(37)44-36)25-33(30)43(41)28-16-5-2-6-17-28/h1-25H.
What are the key properties of 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?
16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene has a molecular weight of 592.53 g/mol, XLogP of 9.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene is sourced from PubChem (CID 174015161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).