4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane

C30H31BO2 — CID 58479663

IUPAC4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane
SMILESCc1cc2c(c3ccccc13)-c1c(cc(B3OC(C)(C)C(C)(C)O3)c3ccccc13)C2(C)C
InChIInChI=1S/C30H31BO2/c1-18-16-23-26(21-14-10-8-12-19(18)21)27-22-15-11-9-13-20(22)25(17-24(27)28(23,2)3)31-32-29(4,5)30(6,7)33-31/h8-17H,1-7H3
InChIKeyRETJNSMBDCYJNJ-UHFFFAOYSA-N
MW434.39 g/mol
LogP6.91
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane (PubChem CID 58479663) has the molecular formula C30H31BO2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane
PubChem CID58479663
Molecular FormulaC30H31BO2
Molecular Weight434.39 g/mol
Exact Mass434.24
IUPAC Name4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane
SMILESCc1cc2c(c3ccccc13)-c1c(cc(B3OC(C)(C)C(C)(C)O3)c3ccccc13)C2(C)C
InChIInChI=1S/C30H31BO2/c1-18-16-23-26(21-14-10-8-12-19(18)21)27-22-15-11-9-13-20(22)25(17-24(27)28(23,2)3)31-32-29(4,5)30(6,7)33-31/h8-17H,1-7H3
InChIKeyRETJNSMBDCYJNJ-UHFFFAOYSA-N
XLogP6.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane (CID 58479663) is 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane is Cc1cc2c(c3ccccc13)-c1c(cc(B3OC(C)(C)C(C)(C)O3)c3ccccc13)C2(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane?
The InChIKey is RETJNSMBDCYJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BO2/c1-18-16-23-26(21-14-10-8-12-19(18)21)27-22-15-11-9-13-20(22)25(17-24(27)28(23,2)3)31-32-29(4,5)30(6,7)33-31/h8-17H,1-7H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane has a molecular weight of 434.39 g/mol, XLogP of 6.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 58479663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).