5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene

C37H26BNSSi — CID 162507245

IUPAC5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene
SMILESCn1c2ccccc2c2cc3c(cc21)B1c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2cccc(c21)S3
InChIInChI=1S/C37H26BNSSi/c1-39-31-19-10-8-17-27(31)28-23-34-30(24-32(28)39)38-29-18-9-11-21-35(29)41(25-13-4-2-5-14-25,26-15-6-3-7-16-26)36-22-12-20-33(40-34)37(36)38/h2-24H,1H3
InChIKeyBBBFRAZWGUVNKO-UHFFFAOYSA-N
MW555.59 g/mol
LogP4.00
Rot. Bonds2

About 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene

5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene (PubChem CID 162507245) has the molecular formula C37H26BNSSi and a molecular weight of 555.59 g/mol. Its IUPAC name is 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

Compound Name5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene
PubChem CID162507245
Molecular FormulaC37H26BNSSi
Molecular Weight555.59 g/mol
Exact Mass555.16
IUPAC Name5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene
SMILESCn1c2ccccc2c2cc3c(cc21)B1c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2cccc(c21)S3
InChIInChI=1S/C37H26BNSSi/c1-39-31-19-10-8-17-27(31)28-23-34-30(24-32(28)39)38-29-18-9-11-21-35(29)41(25-13-4-2-5-14-25,26-15-6-3-7-16-26)36-22-12-20-33(40-34)37(36)38/h2-24H,1H3
InChIKeyBBBFRAZWGUVNKO-UHFFFAOYSA-N
XLogP4.00
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene?
The IUPAC name of 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene (CID 162507245) is 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene.
What is the SMILES notation for 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene?
The canonical SMILES for 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene is Cn1c2ccccc2c2cc3c(cc21)B1c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2cccc(c21)S3.
What is the InChIKey of 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene?
The InChIKey is BBBFRAZWGUVNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26BNSSi/c1-39-31-19-10-8-17-27(31)28-23-34-30(24-32(28)39)38-29-18-9-11-21-35(29)41(25-13-4-2-5-14-25,26-15-6-3-7-16-26)36-22-12-20-33(40-34)37(36)38/h2-24H,1H3.
What are the key properties of 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene?
5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene has a molecular weight of 555.59 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-21,21-diphenyl-15-thia-5-aza-21-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 162507245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).