28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene

C37H33BO3 — CID 171750733

IUPAC28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
SMILESCc1cc2c3c(c1)Oc1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1O2)C(C)(C)c1ccc2c(c1-3)CCC2
InChIInChI=1S/C37H33BO3/c1-19-14-30-33-31(15-19)40-34-24-16-21(36(2,3)4)11-13-28(24)41-35(34)38(33)27-17-23-26(18-29(27)39-30)37(5,6)25-12-10-20-8-7-9-22(20)32(23)25/h10-18H,7-9H2,1-6H3
InChIKeyUJUSTZNBHODXNM-UHFFFAOYSA-N
MW536.48 g/mol
LogP7.56
Rot. Bonds

About 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene

28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene (PubChem CID 171750733) has the molecular formula C37H33BO3 and a molecular weight of 536.48 g/mol. Its IUPAC name is 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene.

Molecular Properties

Compound Name28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
PubChem CID171750733
Molecular FormulaC37H33BO3
Molecular Weight536.48 g/mol
Exact Mass536.25
IUPAC Name28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
SMILESCc1cc2c3c(c1)Oc1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1O2)C(C)(C)c1ccc2c(c1-3)CCC2
InChIInChI=1S/C37H33BO3/c1-19-14-30-33-31(15-19)40-34-24-16-21(36(2,3)4)11-13-28(24)41-35(34)38(33)27-17-23-26(18-29(27)39-30)37(5,6)25-12-10-20-8-7-9-22(20)32(23)25/h10-18H,7-9H2,1-6H3
InChIKeyUJUSTZNBHODXNM-UHFFFAOYSA-N
XLogP7.56
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene with MolForge

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Related Compounds

28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
CID 171750825
20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene
CID 163770748
28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene
CID 171750717
7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
CID 167372445
5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene
CID 171750917
7-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 167385908
7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 167384166
7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 167373854
7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 167383845
7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
CID 167372397
N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine
CID 176650724
18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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 174046175

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
The IUPAC name of 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene (CID 171750733) is 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene.
What is the SMILES notation for 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
The canonical SMILES for 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene is Cc1cc2c3c(c1)Oc1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1O2)C(C)(C)c1ccc2c(c1-3)CCC2.
What is the InChIKey of 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
The InChIKey is UJUSTZNBHODXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BO3/c1-19-14-30-33-31(15-19)40-34-24-16-21(36(2,3)4)11-13-28(24)41-35(34)38(33)27-17-23-26(18-29(27)39-30)37(5,6)25-12-10-20-8-7-9-22(20)32(23)25/h10-18H,7-9H2,1-6H3.
What are the key properties of 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene has a molecular weight of 536.48 g/mol, XLogP of 7.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene is sourced from PubChem (CID 171750733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).