2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H30B2O4 — CID 144746268

IUPAC2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)c5cccc(c6cccc2c63)c54)OC1C
InChIInChI=1S/C30H30B2O4/c1-17-18(2)34-31(33-17)25-15-13-21-22-14-16-26(32-35-29(3,4)30(5,6)36-32)24-12-8-10-20(28(22)24)19-9-7-11-23(25)27(19)21/h7-18H,1-6H3
InChIKeyRQQHOCPPYPFXEU-UHFFFAOYSA-N
MW476.19 g/mol
LogP5.56
Rot. Bonds2

About 2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 144746268) has the molecular formula C30H30B2O4 and a molecular weight of 476.19 g/mol. Its IUPAC name is 2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID144746268
Molecular FormulaC30H30B2O4
Molecular Weight476.19 g/mol
Exact Mass476.23
IUPAC Name2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)c5cccc(c6cccc2c63)c54)OC1C
InChIInChI=1S/C30H30B2O4/c1-17-18(2)34-31(33-17)25-15-13-21-22-14-16-26(32-35-29(3,4)30(5,6)36-32)24-12-8-10-20(28(22)24)19-9-7-11-23(25)27(19)21/h7-18H,1-6H3
InChIKeyRQQHOCPPYPFXEU-UHFFFAOYSA-N
XLogP5.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.19
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,8-N,8-N-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,8-diamine
CID 56924972
4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
CID 171780177
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
2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89470709
2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155645850
4,4,5,5-tetramethyl-2-(23-thiahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-13-yl)-1,3,2-dioxaborolane
CID 162733174
2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153474188
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
CID 149018702
2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776826
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 130141690
5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane
CID 162240343

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 144746268) is 2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)c5cccc(c6cccc2c63)c54)OC1C.
What is the InChIKey of 2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RQQHOCPPYPFXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30B2O4/c1-17-18(2)34-31(33-17)25-15-13-21-22-14-16-26(32-35-29(3,4)30(5,6)36-32)24-12-8-10-20(28(22)24)19-9-7-11-23(25)27(19)21/h7-18H,1-6H3.
What are the key properties of 2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 476.19 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 144746268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).