5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene

C42H35B2NOS — CID 174034202

IUPAC5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene
SMILESCc1cc(C)c(B2c3ccccc3Oc3cc4c(cc32)N2c3ccccc3Sc3cccc(c32)B4c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H35B2NOS/c1-24-18-26(3)40(27(4)19-24)43-30-12-7-9-15-36(30)46-37-23-32-35(22-33(37)43)45-34-14-8-10-16-38(34)47-39-17-11-13-31(42(39)45)44(32)41-28(5)20-25(2)21-29(41)6/h7-23H,1-6H3
InChIKeyMPYJXKJZVCWGLW-UHFFFAOYSA-N
MW623.44 g/mol
LogP6.92
Rot. Bonds2

About 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene

5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene (PubChem CID 174034202) has the molecular formula C42H35B2NOS and a molecular weight of 623.44 g/mol. Its IUPAC name is 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene.

Molecular Properties

Compound Name5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene
PubChem CID174034202
Molecular FormulaC42H35B2NOS
Molecular Weight623.44 g/mol
Exact Mass623.26
IUPAC Name5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene
SMILESCc1cc(C)c(B2c3ccccc3Oc3cc4c(cc32)N2c3ccccc3Sc3cccc(c32)B4c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H35B2NOS/c1-24-18-26(3)40(27(4)19-24)43-30-12-7-9-15-36(30)46-37-23-32-35(22-33(37)43)45-34-14-8-10-16-38(34)47-39-17-11-13-31(42(39)45)44(32)41-28(5)20-25(2)21-29(41)6/h7-23H,1-6H3
InChIKeyMPYJXKJZVCWGLW-UHFFFAOYSA-N
XLogP6.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.44
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene?
The IUPAC name of 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene (CID 174034202) is 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene.
What is the SMILES notation for 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene?
The canonical SMILES for 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene is Cc1cc(C)c(B2c3ccccc3Oc3cc4c(cc32)N2c3ccccc3Sc3cccc(c32)B4c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene?
The InChIKey is MPYJXKJZVCWGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35B2NOS/c1-24-18-26(3)40(27(4)19-24)43-30-12-7-9-15-36(30)46-37-23-32-35(22-33(37)43)45-34-14-8-10-16-38(34)47-39-17-11-13-31(42(39)45)44(32)41-28(5)20-25(2)21-29(41)6/h7-23H,1-6H3.
What are the key properties of 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene?
5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene has a molecular weight of 623.44 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene is sourced from PubChem (CID 174034202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).