4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane

C110H105B5O10S5 — CID 163856915

IUPAC4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c3ccccc3cc3c2sc2ccccc23)OC1(C)C.CC1(C)OB(c2ccc3c(c2)sc2cc4ccccc4cc23)OC1(C)C.CC1(C)OB(c2ccc3sc4cc5ccccc5cc4c3c2)OC1(C)C.CC1(C)OB(c2cccc3c2sc2cc4ccccc4cc23)OC1(C)C.CC1(C)OB(c2cccc3cc4sc5ccccc5c4cc23)OC1(C)C
InChIInChI=1S/5C22H21BO2S/c1-21(2)22(3,4)25-23(24-21)18-10-7-8-14-12-20-17(13-16(14)18)15-9-5-6-11-19(15)26-20;1-21(2)22(3,4)25-23(24-21)19-15-10-6-5-9-14(15)13-17-16-11-7-8-12-18(16)26-20(17)19;1-21(2)22(3,4)25-23(24-21)18-11-7-10-16-17-12-14-8-5-6-9-15(14)13-19(17)26-20(16)18;1-21(2)22(3,4)25-23(24-21)16-9-10-19-18(13-16)17-11-14-7-5-6-8-15(14)12-20(17)26-19;1-21(2)22(3,4)25-23(24-21)16-9-10-17-18-11-14-7-5-6-8-15(14)12-19(18)26-20(17)13-16/h5*5-13H,1-4H3
InChIKeyOZBSJBMQECGHLU-UHFFFAOYSA-N
MW1801.43 g/mol
LogP27.53
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane (PubChem CID 163856915) has the molecular formula C110H105B5O10S5 and a molecular weight of 1801.43 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane
PubChem CID163856915
Molecular FormulaC110H105B5O10S5
Molecular Weight1801.43 g/mol
Exact Mass1800.68
IUPAC Name4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c3ccccc3cc3c2sc2ccccc23)OC1(C)C.CC1(C)OB(c2ccc3c(c2)sc2cc4ccccc4cc23)OC1(C)C.CC1(C)OB(c2ccc3sc4cc5ccccc5cc4c3c2)OC1(C)C.CC1(C)OB(c2cccc3c2sc2cc4ccccc4cc23)OC1(C)C.CC1(C)OB(c2cccc3cc4sc5ccccc5c4cc23)OC1(C)C
InChIInChI=1S/5C22H21BO2S/c1-21(2)22(3,4)25-23(24-21)18-10-7-8-14-12-20-17(13-16(14)18)15-9-5-6-11-19(15)26-20;1-21(2)22(3,4)25-23(24-21)19-15-10-6-5-9-14(15)13-17-16-11-7-8-12-18(16)26-20(17)19;1-21(2)22(3,4)25-23(24-21)18-11-7-10-16-17-12-14-8-5-6-9-15(14)13-19(17)26-20(16)18;1-21(2)22(3,4)25-23(24-21)16-9-10-19-18(13-16)17-11-14-7-5-6-8-15(14)12-20(17)26-19;1-21(2)22(3,4)25-23(24-21)16-9-10-17-18-11-14-7-5-6-8-15(14)12-19(18)26-20(17)13-16/h5*5-13H,1-4H3
InChIKeyOZBSJBMQECGHLU-UHFFFAOYSA-N
XLogP27.53
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001801.43
LogP ≤ 527.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1,3,2-dioxaborolane
CID 140867095
2-dibenzothiophen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 158735035
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
4,4,5,5-tetramethyl-2-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-1,3,2-dioxaborolane
CID 140850275
4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
CID 140783596
2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 153231491
18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 176586582
N,N-diphenyl-4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-amine;N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-amine;N-phenyl-N-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-yl]pyridin-4-amine
CID 158219688
2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 158014089
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
20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane
CID 159585291
2-phenyl-4-(3-phenylphenyl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 160994394

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane (CID 163856915) is 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane is CC1(C)OB(c2c3ccccc3cc3c2sc2ccccc23)OC1(C)C.CC1(C)OB(c2ccc3c(c2)sc2cc4ccccc4cc23)OC1(C)C.CC1(C)OB(c2ccc3sc4cc5ccccc5cc4c3c2)OC1(C)C.CC1(C)OB(c2cccc3c2sc2cc4ccccc4cc23)OC1(C)C.CC1(C)OB(c2cccc3cc4sc5ccccc5c4cc23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane?
The InChIKey is OZBSJBMQECGHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H21BO2S/c1-21(2)22(3,4)25-23(24-21)18-10-7-8-14-12-20-17(13-16(14)18)15-9-5-6-11-19(15)26-20;1-21(2)22(3,4)25-23(24-21)19-15-10-6-5-9-14(15)13-17-16-11-7-8-12-18(16)26-20(17)19;1-21(2)22(3,4)25-23(24-21)18-11-7-10-16-17-12-14-8-5-6-9-15(14)13-19(17)26-20(16)18;1-21(2)22(3,4)25-23(24-21)16-9-10-19-18(13-16)17-11-14-7-5-6-8-15(14)12-20(17)26-19;1-21(2)22(3,4)25-23(24-21)16-9-10-17-18-11-14-7-5-6-8-15(14)12-19(18)26-20(17)13-16/h5*5-13H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane has a molecular weight of 1801.43 g/mol, XLogP of 27.53, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 163856915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).