24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene

C34H19BN2OS — CID 177096914

IUPAC24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene
SMILESc1ccc(N2c3ccccc3B3c4c2csc4-c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc1
InChIInChI=1S/C34H19BN2OS/c1-2-10-20(11-3-1)36-27-16-8-6-14-25(27)35-31-28(36)19-39-34(31)24-18-23-21-12-5-9-17-29(21)38-33(23)30-22-13-4-7-15-26(22)37(35)32(24)30/h1-19H
InChIKeyIBBLZLAJESAQOP-UHFFFAOYSA-N
MW514.42 g/mol
LogP8.17
Rot. Bonds1

About 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene

24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene (PubChem CID 177096914) has the molecular formula C34H19BN2OS and a molecular weight of 514.42 g/mol. Its IUPAC name is 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene.

Molecular Properties

Compound Name24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene
PubChem CID177096914
Molecular FormulaC34H19BN2OS
Molecular Weight514.42 g/mol
Exact Mass514.13
IUPAC Name24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene
SMILESc1ccc(N2c3ccccc3B3c4c2csc4-c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc1
InChIInChI=1S/C34H19BN2OS/c1-2-10-20(11-3-1)36-27-16-8-6-14-25(27)35-31-28(36)19-39-34(31)24-18-23-21-12-5-9-17-29(21)38-33(23)30-22-13-4-7-15-26(22)37(35)32(24)30/h1-19H
InChIKeyIBBLZLAJESAQOP-UHFFFAOYSA-N
XLogP8.17
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene with MolForge

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Related Compounds

24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene
CID 177096841
27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine
CID 156896424
27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene
CID 177096843
11,35-dioxa-2,26-diaza-1-boratridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-3,5,7,9,12,14,16,18,20(47),21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 156896381
24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene
CID 177096889
28-tert-butyl-8-phenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 168776061
13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene
CID 168776167
8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 168775833
5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene
CID 166084749
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
18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene
CID 174068817
11-dibenzofuran-4-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168727770

Frequently Asked Questions

What is the IUPAC name of 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene?
The IUPAC name of 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene (CID 177096914) is 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene.
What is the SMILES notation for 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene?
The canonical SMILES for 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene is c1ccc(N2c3ccccc3B3c4c2csc4-c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc1.
What is the InChIKey of 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene?
The InChIKey is IBBLZLAJESAQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19BN2OS/c1-2-10-20(11-3-1)36-27-16-8-6-14-25(27)35-31-28(36)19-39-34(31)24-18-23-21-12-5-9-17-29(21)38-33(23)30-22-13-4-7-15-26(22)37(35)32(24)30/h1-19H.
What are the key properties of 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene?
24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene has a molecular weight of 514.42 g/mol, XLogP of 8.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene is sourced from PubChem (CID 177096914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).