22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C39H30BNSi — CID 155605523

IUPAC22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)c2cccc3c2N2c4c(cccc4[Si](c4ccccc4)(c4ccccc4)c4cccc1c42)B3c1ccccc1
InChIInChI=1S/C39H30BNSi/c1-39(2)30-21-12-23-32-36(30)41-37-31(39)22-13-25-34(37)42(28-17-8-4-9-18-28,29-19-10-5-11-20-29)35-26-14-24-33(38(35)41)40(32)27-15-6-3-7-16-27/h3-26H,1-2H3
InChIKeyFSRFAYRLDRJGMT-UHFFFAOYSA-N
MW551.57 g/mol
LogP4.32
Rot. Bonds3

About 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 155605523) has the molecular formula C39H30BNSi and a molecular weight of 551.57 g/mol. Its IUPAC name is 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID155605523
Molecular FormulaC39H30BNSi
Molecular Weight551.57 g/mol
Exact Mass551.22
IUPAC Name22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)c2cccc3c2N2c4c(cccc4[Si](c4ccccc4)(c4ccccc4)c4cccc1c42)B3c1ccccc1
InChIInChI=1S/C39H30BNSi/c1-39(2)30-21-12-23-32-36(30)41-37-31(39)22-13-25-34(37)42(28-17-8-4-9-18-28,29-19-10-5-11-20-29)35-26-14-24-33(38(35)41)40(32)27-15-6-3-7-16-27/h3-26H,1-2H3
InChIKeyFSRFAYRLDRJGMT-UHFFFAOYSA-N
XLogP4.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 155605523) is 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is CC1(C)c2cccc3c2N2c4c(cccc4[Si](c4ccccc4)(c4ccccc4)c4cccc1c42)B3c1ccccc1.
What is the InChIKey of 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is FSRFAYRLDRJGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30BNSi/c1-39(2)30-21-12-23-32-36(30)41-37-31(39)22-13-25-34(37)42(28-17-8-4-9-18-28,29-19-10-5-11-20-29)35-26-14-24-33(38(35)41)40(32)27-15-6-3-7-16-27/h3-26H,1-2H3.
What are the key properties of 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 551.57 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-dimethyl-8,8,14-triphenyl-1-aza-8-sila-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 155605523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).