16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene

C44H30N2S — CID 126570980

IUPAC16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
SMILESCC1(c2ccccc2)c2ccc3c(c2Sc2ccc4[nH]c5ccccc5c4c21)c1ccccc1n3-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H30N2S/c1-44(30-14-6-3-7-15-30)34-24-26-38-41(43(34)47-39-27-25-36-40(42(39)44)32-16-8-10-18-35(32)45-36)33-17-9-11-19-37(33)46(38)31-22-20-29(21-23-31)28-12-4-2-5-13-28/h2-27,45H,1H3
InChIKeyXKDFIUZLGBLVOB-UHFFFAOYSA-N
MW618.81 g/mol
LogP11.90
Rot. Bonds3

About 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene

16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene (PubChem CID 126570980) has the molecular formula C44H30N2S and a molecular weight of 618.81 g/mol. Its IUPAC name is 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene.

Molecular Properties

Compound Name16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
PubChem CID126570980
Molecular FormulaC44H30N2S
Molecular Weight618.81 g/mol
Exact Mass618.21
IUPAC Name16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
SMILESCC1(c2ccccc2)c2ccc3c(c2Sc2ccc4[nH]c5ccccc5c4c21)c1ccccc1n3-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H30N2S/c1-44(30-14-6-3-7-15-30)34-24-26-38-41(43(34)47-39-27-25-36-40(42(39)44)32-16-8-10-18-35(32)45-36)33-17-9-11-19-37(33)46(38)31-22-20-29(21-23-31)28-12-4-2-5-13-28/h2-27,45H,1H3
InChIKeyXKDFIUZLGBLVOB-UHFFFAOYSA-N
XLogP11.90
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
The IUPAC name of 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene (CID 126570980) is 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene.
What is the SMILES notation for 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
The canonical SMILES for 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene is CC1(c2ccccc2)c2ccc3c(c2Sc2ccc4[nH]c5ccccc5c4c21)c1ccccc1n3-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
The InChIKey is XKDFIUZLGBLVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2S/c1-44(30-14-6-3-7-15-30)34-24-26-38-41(43(34)47-39-27-25-36-40(42(39)44)32-16-8-10-18-35(32)45-36)33-17-9-11-19-37(33)46(38)31-22-20-29(21-23-31)28-12-4-2-5-13-28/h2-27,45H,1H3.
What are the key properties of 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene has a molecular weight of 618.81 g/mol, XLogP of 11.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene is sourced from PubChem (CID 126570980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).