9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one

C35H17BN4O — CID 168728453

IUPAC9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one
SMILESO=C1c2cccc3c2c2c4n(c5ccccc5n34)-c3cccc4c3B2c2c3c1cccc3n1c3ccccc3n-4c21
InChIInChI=1S/C35H17BN4O/c41-33-18-8-5-14-24-28(18)31-34-37(24)20-10-1-3-12-22(20)39(34)26-16-7-17-27-30(26)36(31)32-29-19(33)9-6-15-25(29)38-21-11-2-4-13-23(21)40(27)35(32)38/h1-17H
InChIKeyNYNRNZYBPNJZNO-UHFFFAOYSA-N
MW520.36 g/mol
LogP5.07
Rot. Bonds

About 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one

9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one (PubChem CID 168728453) has the molecular formula C35H17BN4O and a molecular weight of 520.36 g/mol. Its IUPAC name is 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one.

Molecular Properties

Compound Name9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one
PubChem CID168728453
Molecular FormulaC35H17BN4O
Molecular Weight520.36 g/mol
Exact Mass520.15
IUPAC Name9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one
SMILESO=C1c2cccc3c2c2c4n(c5ccccc5n34)-c3cccc4c3B2c2c3c1cccc3n1c3ccccc3n-4c21
InChIInChI=1S/C35H17BN4O/c41-33-18-8-5-14-24-28(18)31-34-37(24)20-10-1-3-12-22(20)39(34)26-16-7-17-27-30(26)36(31)32-29-19(33)9-6-15-25(29)38-21-11-2-4-13-23(21)40(27)35(32)38/h1-17H
InChIKeyNYNRNZYBPNJZNO-UHFFFAOYSA-N
XLogP5.07
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one with MolForge

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Related Compounds

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
18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene
CID 162427738
CID 67824005
CID 67824005
6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane
CID 156855200
30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene
CID 169286846
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
spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]
CID 162427685
1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene
CID 168794941
8,14-diphenyl-3,19-bis(9-phenylcarbazol-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317361
anthracene-9,10-dione;benzo[a]phenalen-7-one
CID 157197753
lithium;anthracene-9,10-dione;hydride
CID 174683199
anthracene-9,10-dione;hydrofluoride
CID 172728823

Frequently Asked Questions

What is the IUPAC name of 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one?
The IUPAC name of 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one (CID 168728453) is 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one.
What is the SMILES notation for 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one?
The canonical SMILES for 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one is O=C1c2cccc3c2c2c4n(c5ccccc5n34)-c3cccc4c3B2c2c3c1cccc3n1c3ccccc3n-4c21.
What is the InChIKey of 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one?
The InChIKey is NYNRNZYBPNJZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H17BN4O/c41-33-18-8-5-14-24-28(18)31-34-37(24)20-10-1-3-12-22(20)39(34)26-16-7-17-27-30(26)36(31)32-29-19(33)9-6-15-25(29)38-21-11-2-4-13-23(21)40(27)35(32)38/h1-17H.
What are the key properties of 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one?
9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one has a molecular weight of 520.36 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one is sourced from PubChem (CID 168728453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).