2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane

C54H40BClO6 — CID 174040437

IUPAC2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCCCCc1ccc2oc3c(ccc4c3ccc3c5cccc(B6OC(C)(C)C(C)(Cc7ccc8c(c7)oc7c8ccc8c7ccc7c9cccc(Cl)c9oc78)O6)c5oc34)c2c1
InChIInChI=1S/C54H40BClO6/c1-5-6-9-29-15-25-45-42(26-29)41-24-23-39-38(48(41)57-45)21-19-35-32-10-7-12-43(51(32)59-49(35)39)55-61-53(2,3)54(4,62-55)28-30-14-16-31-34-17-18-40-37(47(34)58-46(31)27-30)22-20-36-33-11-8-13-44(56)52(33)60-50(36)40/h7-8,10-27H,5-6,9,28H2,1-4H3
InChIKeyJPKOFKSLOBDWFD-UHFFFAOYSA-N
MW831.17 g/mol
LogP15.11
Rot. Bonds6

About 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane

2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane (PubChem CID 174040437) has the molecular formula C54H40BClO6 and a molecular weight of 831.17 g/mol. Its IUPAC name is 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane
PubChem CID174040437
Molecular FormulaC54H40BClO6
Molecular Weight831.17 g/mol
Exact Mass830.26
IUPAC Name2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCCCCc1ccc2oc3c(ccc4c3ccc3c5cccc(B6OC(C)(C)C(C)(Cc7ccc8c(c7)oc7c8ccc8c7ccc7c9cccc(Cl)c9oc78)O6)c5oc34)c2c1
InChIInChI=1S/C54H40BClO6/c1-5-6-9-29-15-25-45-42(26-29)41-24-23-39-38(48(41)57-45)21-19-35-32-10-7-12-43(51(32)59-49(35)39)55-61-53(2,3)54(4,62-55)28-30-14-16-31-34-17-18-40-37(47(34)58-46(31)27-30)22-20-36-33-11-8-13-44(56)52(33)60-50(36)40/h7-8,10-27H,5-6,9,28H2,1-4H3
InChIKeyJPKOFKSLOBDWFD-UHFFFAOYSA-N
XLogP15.11
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.17
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162211794
6,18-dipropyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 70938401
19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 118285693
2-(6-fluorodibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170931267
4,4,5,5-tetramethyl-2-(8-naphtho[1,2-b][1]benzofuran-8-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163601505
9-butylbenzo[c]chromen-6-one
CID 102375140
2-[(2,3-dichlorophenyl)methyl]dibenzofuran
CID 167572111
N-naphthalen-2-yl-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-amine
CID 154697102
1-chloro-6-triphenylen-2-yldibenzofuran;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane;uranium
CID 158232144
4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane
CID 177271256
2-[3-[6,10-bis(3-dibenzofuran-2-ylpropyl)triphenylen-2-yl]propyl]dibenzofuran
CID 59412017
2-(bromomethyl)-5-chloroxanthen-9-one
CID 12650298

Frequently Asked Questions

What is the IUPAC name of 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane (CID 174040437) is 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane is CCCCc1ccc2oc3c(ccc4c3ccc3c5cccc(B6OC(C)(C)C(C)(Cc7ccc8c(c7)oc7c8ccc8c7ccc7c9cccc(Cl)c9oc78)O6)c5oc34)c2c1.
What is the InChIKey of 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane?
The InChIKey is JPKOFKSLOBDWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40BClO6/c1-5-6-9-29-15-25-45-42(26-29)41-24-23-39-38(48(41)57-45)21-19-35-32-10-7-12-43(51(32)59-49(35)39)55-61-53(2,3)54(4,62-55)28-30-14-16-31-34-17-18-40-37(47(34)58-46(31)27-30)22-20-36-33-11-8-13-44(56)52(33)60-50(36)40/h7-8,10-27H,5-6,9,28H2,1-4H3.
What are the key properties of 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane?
2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane has a molecular weight of 831.17 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(19-butyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaen-5-yl)-4-[(17-chloro-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-6-yl)methyl]-4,5,5-trimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174040437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).