18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene

C35H20BN3O — CID 163254377

IUPAC18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene
SMILESc1ccc(B2c3ccccc3-n3c4c2ccc2c5oc6ccccc6c5cc(c24)n2c4ccccc4nc32)cc1
InChIInChI=1S/C35H20BN3O/c1-2-10-21(11-3-1)36-25-13-5-7-15-28(25)39-33-26(36)19-18-23-32(33)30(38-29-16-8-6-14-27(29)37-35(38)39)20-24-22-12-4-9-17-31(22)40-34(23)24/h1-20H
InChIKeyHXRKNLACRCIANM-UHFFFAOYSA-N
MW509.38 g/mol
LogP6.31
Rot. Bonds1

About 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene

18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene (PubChem CID 163254377) has the molecular formula C35H20BN3O and a molecular weight of 509.38 g/mol. Its IUPAC name is 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene.

Molecular Properties

Compound Name18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene
PubChem CID163254377
Molecular FormulaC35H20BN3O
Molecular Weight509.38 g/mol
Exact Mass509.17
IUPAC Name18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene
SMILESc1ccc(B2c3ccccc3-n3c4c2ccc2c5oc6ccccc6c5cc(c24)n2c4ccccc4nc32)cc1
InChIInChI=1S/C35H20BN3O/c1-2-10-21(11-3-1)36-25-13-5-7-15-28(25)39-33-26(36)19-18-23-32(33)30(38-29-16-8-6-14-27(29)37-35(38)39)20-24-22-12-4-9-17-31(22)40-34(23)24/h1-20H
InChIKeyHXRKNLACRCIANM-UHFFFAOYSA-N
XLogP6.31
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene with MolForge

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Related Compounds

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CID 121420268
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CID 163254423
11,35-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
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CID 138463178
7,26-dioxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.06,14.08,13.018,39.023,38.024,36.025,33.027,32]nonatriaconta-2,4(16),5,8,10,12,14,18(39),19,21,24(36),25(33),27,29,31,34,37-heptadecaene
CID 146652530

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene?
The IUPAC name of 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene (CID 163254377) is 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene.
What is the SMILES notation for 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene?
The canonical SMILES for 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene is c1ccc(B2c3ccccc3-n3c4c2ccc2c5oc6ccccc6c5cc(c24)n2c4ccccc4nc32)cc1.
What is the InChIKey of 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene?
The InChIKey is HXRKNLACRCIANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20BN3O/c1-2-10-21(11-3-1)36-25-13-5-7-15-28(25)39-33-26(36)19-18-23-32(33)30(38-29-16-8-6-14-27(29)37-35(38)39)20-24-22-12-4-9-17-31(22)40-34(23)24/h1-20H.
What are the key properties of 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene?
18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene has a molecular weight of 509.38 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene is sourced from PubChem (CID 163254377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).