2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen

C38H39N3S — CID 142937031

IUPAC2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen
SMILESCC.CC.Cc1c2nc(c(-c3ccccc3)c3ccc(s3)c(C)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2.[H][H]
InChIInChI=1S/C34H25N3S.2C2H6.H2/c1-21-25-13-16-28(35-25)33(23-9-5-3-6-10-23)29-17-15-27(37-29)22(2)31-19-20-32(38-31)34(24-11-7-4-8-12-24)30-18-14-26(21)36-30;2*1-2;/h3-20,35H,1-2H3;2*1-2H3;1H/b25-21-,26-21-,27-22-,31-22-,33-28-,33-29-,34-30-,34-32-;;;
InChIKeyYRSMBUDCDHSDEM-RXRSPLCZSA-N
MW569.82 g/mol
LogP11.64
Rot. Bonds2

About 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen

2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen (PubChem CID 142937031) has the molecular formula C38H39N3S and a molecular weight of 569.82 g/mol. Its IUPAC name is 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen.

Molecular Properties

Compound Name2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen
PubChem CID142937031
Molecular FormulaC38H39N3S
Molecular Weight569.82 g/mol
Exact Mass569.29
IUPAC Name2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen
SMILESCC.CC.Cc1c2nc(c(-c3ccccc3)c3ccc(s3)c(C)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2.[H][H]
InChIInChI=1S/C34H25N3S.2C2H6.H2/c1-21-25-13-16-28(35-25)33(23-9-5-3-6-10-23)29-17-15-27(37-29)22(2)31-19-20-32(38-31)34(24-11-7-4-8-12-24)30-18-14-26(21)36-30;2*1-2;/h3-20,35H,1-2H3;2*1-2H3;1H/b25-21-,26-21-,27-22-,31-22-,33-28-,33-29-,34-30-,34-32-;;;
InChIKeyYRSMBUDCDHSDEM-RXRSPLCZSA-N
XLogP11.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.82
LogP ≤ 511.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen with MolForge

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Related Compounds

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5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
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Frequently Asked Questions

What is the IUPAC name of 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen?
The IUPAC name of 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen (CID 142937031) is 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen.
What is the SMILES notation for 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen?
The canonical SMILES for 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen is CC.CC.Cc1c2nc(c(-c3ccccc3)c3ccc(s3)c(C)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2.[H][H].
What is the InChIKey of 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen?
The InChIKey is YRSMBUDCDHSDEM-RXRSPLCZSA-N. The full InChI is InChI=1S/C34H25N3S.2C2H6.H2/c1-21-25-13-16-28(35-25)33(23-9-5-3-6-10-23)29-17-15-27(37-29)22(2)31-19-20-32(38-31)34(24-11-7-4-8-12-24)30-18-14-26(21)36-30;2*1-2;/h3-20,35H,1-2H3;2*1-2H3;1H/b25-21-,26-21-,27-22-,31-22-,33-28-,33-29-,34-30-,34-32-;;;.
What are the key properties of 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen?
2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen has a molecular weight of 569.82 g/mol, XLogP of 11.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen is sourced from PubChem (CID 142937031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).