20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene

C42H27BO2 — CID 148540500

IUPAC20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene
SMILESCC(C)(C)c1cc2c3c(c1)-c1c4c(cccc4cc4oc5ccccc5c14)B3c1cccc3cc4oc5ccccc5c4c-2c13
InChIInChI=1S/C42H27BO2/c1-42(2,3)24-20-27-39-35-22(18-33-37(39)25-12-4-6-16-31(25)44-33)10-8-14-29(35)43-30-15-9-11-23-19-34-38(26-13-5-7-17-32(26)45-34)40(36(23)30)28(21-24)41(27)43/h4-21H,1-3H3
InChIKeyMSBIDQUYDBMQMC-UHFFFAOYSA-N
MW574.49 g/mol
LogP9.57
Rot. Bonds

About 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene

20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene (PubChem CID 148540500) has the molecular formula C42H27BO2 and a molecular weight of 574.49 g/mol. Its IUPAC name is 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene.

Molecular Properties

Compound Name20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene
PubChem CID148540500
Molecular FormulaC42H27BO2
Molecular Weight574.49 g/mol
Exact Mass574.21
IUPAC Name20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene
SMILESCC(C)(C)c1cc2c3c(c1)-c1c4c(cccc4cc4oc5ccccc5c14)B3c1cccc3cc4oc5ccccc5c4c-2c13
InChIInChI=1S/C42H27BO2/c1-42(2,3)24-20-27-39-35-22(18-33-37(39)25-12-4-6-16-31(25)44-33)10-8-14-29(35)43-30-15-9-11-23-19-34-38(26-13-5-7-17-32(26)45-34)40(36(23)30)28(21-24)41(27)43/h4-21H,1-3H3
InChIKeyMSBIDQUYDBMQMC-UHFFFAOYSA-N
XLogP9.57
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene with MolForge

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Related Compounds

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
4,4,5,5-tetramethyl-2-(9-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 147449169
11-(10-naphthalen-1-yl-8-naphtho[3,2-b][1]benzofuran-11-ylanthracen-1-yl)naphtho[2,3-b][1]benzofuran
CID 155334130
4,11,18-tritert-butyl-8,14-bis(4-dibenzofuran-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174292501
14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 171596240
15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670028
20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene
CID 153205201
1-tert-butyldibenzofuran
CID 59078665
4,4,5,5-tetramethyl-2-(10-oxahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-21-yl)-1,3,2-dioxaborolane
CID 174079288
4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170723975
4-naphtho[3,2-b][1]benzofuran-11-ylbenzene-1,3-diol
CID 18687862
15,21-bis(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
CID 171728644

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene?
The IUPAC name of 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene (CID 148540500) is 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene.
What is the SMILES notation for 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene?
The canonical SMILES for 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene is CC(C)(C)c1cc2c3c(c1)-c1c4c(cccc4cc4oc5ccccc5c14)B3c1cccc3cc4oc5ccccc5c4c-2c13.
What is the InChIKey of 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene?
The InChIKey is MSBIDQUYDBMQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BO2/c1-42(2,3)24-20-27-39-35-22(18-33-37(39)25-12-4-6-16-31(25)44-33)10-8-14-29(35)43-30-15-9-11-23-19-34-38(26-13-5-7-17-32(26)45-34)40(36(23)30)28(21-24)41(27)43/h4-21H,1-3H3.
What are the key properties of 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene?
20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene has a molecular weight of 574.49 g/mol, XLogP of 9.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-tert-butyl-9,31-dioxa-1-boraundecacyclo[20.16.1.12,6.123,34.08,16.010,15.018,39.024,32.025,30.017,41.038,40]hentetraconta-2(41),3,5,7,10,12,14,16,18,20,22(39),23,25,27,29,32,34,36,38(40)-nonadecaene is sourced from PubChem (CID 148540500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).