6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene

C38H27BO4S — CID 162700636

IUPAC6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene
SMILESCC1(C)OB(c2ccc3oc4ccc5sc6cc7c(-c8cccc9ccccc89)cccc7c7oc2c3c4c5c67)OC1(C)C
InChIInChI=1S/C38H27BO4S/c1-37(2)38(3,4)43-39(42-37)26-15-16-28-32-31-27(40-28)17-18-29-33(31)34-30(44-29)19-25-23(13-8-14-24(25)35(34)41-36(26)32)22-12-7-10-20-9-5-6-11-21(20)22/h5-19H,1-4H3
InChIKeyWAOFZXQQZVCXOL-UHFFFAOYSA-N
MW590.51 g/mol
LogP10.41
Rot. Bonds2

About 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene

6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene (PubChem CID 162700636) has the molecular formula C38H27BO4S and a molecular weight of 590.51 g/mol. Its IUPAC name is 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene.

Molecular Properties

Compound Name6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene
PubChem CID162700636
Molecular FormulaC38H27BO4S
Molecular Weight590.51 g/mol
Exact Mass590.17
IUPAC Name6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene
SMILESCC1(C)OB(c2ccc3oc4ccc5sc6cc7c(-c8cccc9ccccc89)cccc7c7oc2c3c4c5c67)OC1(C)C
InChIInChI=1S/C38H27BO4S/c1-37(2)38(3,4)43-39(42-37)26-15-16-28-32-31-27(40-28)17-18-29-33(31)34-30(44-29)19-25-23(13-8-14-24(25)35(34)41-36(26)32)22-12-7-10-20-9-5-6-11-21(20)22/h5-19H,1-4H3
InChIKeyWAOFZXQQZVCXOL-UHFFFAOYSA-N
XLogP10.41
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.51
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-1,3,2-dioxaborolane
CID 164569154
4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
CID 140783596
4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 140877116
4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane
CID 170902506
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,15,17,19,21,23-undecaene
CID 162700659
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155603355
2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177094658
2-(4,6-diphenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156803724
4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 140946516
2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171439364
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867

Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene?
The IUPAC name of 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene (CID 162700636) is 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene.
What is the SMILES notation for 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene?
The canonical SMILES for 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene is CC1(C)OB(c2ccc3oc4ccc5sc6cc7c(-c8cccc9ccccc89)cccc7c7oc2c3c4c5c67)OC1(C)C.
What is the InChIKey of 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene?
The InChIKey is WAOFZXQQZVCXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27BO4S/c1-37(2)38(3,4)43-39(42-37)26-15-16-28-32-31-27(40-28)17-18-29-33(31)34-30(44-29)19-25-23(13-8-14-24(25)35(34)41-36(26)32)22-12-7-10-20-9-5-6-11-21(20)22/h5-19H,1-4H3.
What are the key properties of 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene?
6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene has a molecular weight of 590.51 g/mol, XLogP of 10.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene is sourced from PubChem (CID 162700636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).