17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene

C39H28BN3O — CID 163254398

IUPAC17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene
SMILESCc1cc2c3c(c1C)c(C)c(C)c1c3n(c3nc4ccccc4n23)-c2ccc3c(oc4ccccc43)c2B1c1ccccc1
InChIInChI=1S/C39H28BN3O/c1-21-20-31-34-33(22(21)2)23(3)24(4)35-37(34)43(39-41-28-15-9-10-16-29(28)42(31)39)30-19-18-27-26-14-8-11-17-32(26)44-38(27)36(30)40(35)25-12-6-5-7-13-25/h5-20H,1-4H3
InChIKeyIWIDMTPZVJXABC-UHFFFAOYSA-N
MW565.49 g/mol
LogP7.55
Rot. Bonds1

About 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene

17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene (PubChem CID 163254398) has the molecular formula C39H28BN3O and a molecular weight of 565.49 g/mol. Its IUPAC name is 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene.

Molecular Properties

Compound Name17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene
PubChem CID163254398
Molecular FormulaC39H28BN3O
Molecular Weight565.49 g/mol
Exact Mass565.23
IUPAC Name17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene
SMILESCc1cc2c3c(c1C)c(C)c(C)c1c3n(c3nc4ccccc4n23)-c2ccc3c(oc4ccccc43)c2B1c1ccccc1
InChIInChI=1S/C39H28BN3O/c1-21-20-31-34-33(22(21)2)23(3)24(4)35-37(34)43(39-41-28-15-9-10-16-29(28)42(31)39)30-19-18-27-26-14-8-11-17-32(26)44-38(27)36(30)40(35)25-12-6-5-7-13-25/h5-20H,1-4H3
InChIKeyIWIDMTPZVJXABC-UHFFFAOYSA-N
XLogP7.55
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.49
LogP ≤ 57.55
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 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene with MolForge

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Related Compounds

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CID 163254377
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23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene
CID 170524591
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CID 129128192
5-[4,6-di(dibenzofuran-4-yl)-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole
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2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-1-yl]benzimidazolo[1,2-a]benzimidazole
CID 121420268
7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene
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Frequently Asked Questions

What is the IUPAC name of 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene?
The IUPAC name of 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene (CID 163254398) is 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene.
What is the SMILES notation for 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene?
The canonical SMILES for 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene is Cc1cc2c3c(c1C)c(C)c(C)c1c3n(c3nc4ccccc4n23)-c2ccc3c(oc4ccccc43)c2B1c1ccccc1.
What is the InChIKey of 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene?
The InChIKey is IWIDMTPZVJXABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28BN3O/c1-21-20-31-34-33(22(21)2)23(3)24(4)35-37(34)43(39-41-28-15-9-10-16-29(28)42(31)39)30-19-18-27-26-14-8-11-17-32(26)44-38(27)36(30)40(35)25-12-6-5-7-13-25/h5-20H,1-4H3.
What are the key properties of 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene?
17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene has a molecular weight of 565.49 g/mol, XLogP of 7.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene is sourced from PubChem (CID 163254398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).