19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene

About 19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene

19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene (PubChem CID 174125784) has the molecular formula C38H25BN2O and a molecular weight of 536.44 g/mol. Its IUPAC name is 19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene.

Molecular Properties

Compound Name	19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
PubChem CID	174125784
Molecular Formula	C38H25BN2O
Molecular Weight	536.44 g/mol
Exact Mass	536.21
IUPAC Name	19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
SMILES	Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3n1c3oc5ccccc5c3c3cccc-2c31)C(C)(C)c1ccccc1-4
InChI	InChI=1S/C38H25BN2O/c1-20-18-26-21-12-8-13-24-31-23-11-5-7-17-30(23)42-37(31)41(34(21)24)39-28-16-9-14-25-32-36(40(35(25)28)29(19-20)33(26)39)22-10-4-6-15-27(22)38(32,2)3/h4-19H,1-3H3
InChIKey	RHSHLJLMABOTSU-UHFFFAOYSA-N
XLogP	8.05
TPSA	23.00 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

The IUPAC name of 19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene (CID 174125784) is 19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene.

What is the SMILES notation for 19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

The canonical SMILES for 19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene is Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3n1c3oc5ccccc5c3c3cccc-2c31)C(C)(C)c1ccccc1-4.

What is the InChIKey of 19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

The InChIKey is RHSHLJLMABOTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BN2O/c1-20-18-26-21-12-8-13-24-31-23-11-5-7-17-30(23)42-37(31)41(34(21)24)39-28-16-9-14-25-32-36(40(35(25)28)29(19-20)33(26)39)22-10-4-6-15-27(22)38(32,2)3/h4-19H,1-3H3.

What are the key properties of 19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene has a molecular weight of 536.44 g/mol, XLogP of 8.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene is sourced from PubChem (CID 174125784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).