6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene

About 6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene

6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene (PubChem CID 163254508) has the molecular formula C39H28BN3O and a molecular weight of 565.49 g/mol. Its IUPAC name is 6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene.

Molecular Properties

Compound Name	6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene
PubChem CID	163254508
Molecular Formula	C39H28BN3O
Molecular Weight	565.49 g/mol
Exact Mass	565.23
IUPAC Name	6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene
SMILES	CC(C)(C)c1cc2nc3n4c5c(ccc6cccc(c65)n3c2c2ccccc12)B(c1ccccc1)c1c-4oc2ccccc12
InChI	InChI=1S/C39H28BN3O/c1-39(2,3)28-22-30-35(26-16-8-7-15-25(26)28)42-31-18-11-12-23-20-21-29-36(33(23)31)43(38(42)41-30)37-34(27-17-9-10-19-32(27)44-37)40(29)24-13-5-4-6-14-24/h4-22H,1-3H3
InChIKey	SBNNFCVBFUOKRO-UHFFFAOYSA-N
XLogP	7.61
TPSA	35.37 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene?

The IUPAC name of 6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene (CID 163254508) is 6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene.

What is the SMILES notation for 6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene?

The canonical SMILES for 6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene is CC(C)(C)c1cc2nc3n4c5c(ccc6cccc(c65)n3c2c2ccccc12)B(c1ccccc1)c1c-4oc2ccccc12.

What is the InChIKey of 6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene?

The InChIKey is SBNNFCVBFUOKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28BN3O/c1-39(2,3)28-22-30-35(26-16-8-7-15-25(26)28)42-31-18-11-12-23-20-21-29-36(33(23)31)43(38(42)41-30)37-34(27-17-9-10-19-32(27)44-37)40(29)24-13-5-4-6-14-24/h4-22H,1-3H3.

What are the key properties of 6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene?

6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene has a molecular weight of 565.49 g/mol, XLogP of 7.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene is sourced from PubChem (CID 163254508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).