20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene

C39H21BO2 — CID 146864566

IUPAC20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene
SMILESCc1cc2c3c(c1)-c1cccc4c1c(cc1oc5ccccc5c14)B3c1cc3oc4ccccc4c3c3cccc-2c13
InChIInChI=1S/C39H21BO2/c1-20-16-27-21-10-6-12-25-35(21)29(18-33-37(25)23-8-2-4-14-31(23)41-33)40-30-19-34-38(24-9-3-5-15-32(24)42-34)26-13-7-11-22(36(26)30)28(17-20)39(27)40/h2-19H,1H3
InChIKeySLPJBYWWYKWNQO-UHFFFAOYSA-N
MW532.41 g/mol
LogP8.58
Rot. Bonds

About 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene

20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene (PubChem CID 146864566) has the molecular formula C39H21BO2 and a molecular weight of 532.41 g/mol. Its IUPAC name is 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene.

Molecular Properties

Compound Name20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene
PubChem CID146864566
Molecular FormulaC39H21BO2
Molecular Weight532.41 g/mol
Exact Mass532.16
IUPAC Name20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene
SMILESCc1cc2c3c(c1)-c1cccc4c1c(cc1oc5ccccc5c14)B3c1cc3oc4ccccc4c3c3cccc-2c13
InChIInChI=1S/C39H21BO2/c1-20-16-27-21-10-6-12-25-35(21)29(18-33-37(25)23-8-2-4-14-31(23)41-33)40-30-19-34-38(24-9-3-5-15-32(24)42-34)26-13-7-11-22(36(26)30)28(17-20)39(27)40/h2-19H,1H3
InChIKeySLPJBYWWYKWNQO-UHFFFAOYSA-N
XLogP8.58
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.41
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene?
The IUPAC name of 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene (CID 146864566) is 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene.
What is the SMILES notation for 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene?
The canonical SMILES for 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene is Cc1cc2c3c(c1)-c1cccc4c1c(cc1oc5ccccc5c14)B3c1cc3oc4ccccc4c3c3cccc-2c13.
What is the InChIKey of 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene?
The InChIKey is SLPJBYWWYKWNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21BO2/c1-20-16-27-21-10-6-12-25-35(21)29(18-33-37(25)23-8-2-4-14-31(23)41-33)40-30-19-34-38(24-9-3-5-15-32(24)42-34)26-13-7-11-22(36(26)30)28(17-20)39(27)40/h2-19H,1H3.
What are the key properties of 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene?
20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene has a molecular weight of 532.41 g/mol, XLogP of 8.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene is sourced from PubChem (CID 146864566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).