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

C44H32N2O — CID 126570241

IUPAC16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene
SMILESCC1(c2ccccc2)c2ccc3c(c2OC2C=Cc4[nH]c5ccccc5c4C21)c1ccccc1n3-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H32N2O/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/h2-27,39,42,45H,1H3
InChIKeyXKIYOGYHUKIROV-UHFFFAOYSA-N
MW604.75 g/mol
LogP10.81
Rot. Bonds3

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

16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene (PubChem CID 126570241) has the molecular formula C44H32N2O and a molecular weight of 604.75 g/mol. Its IUPAC name is 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene.

Molecular Properties

Compound Name16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene
PubChem CID126570241
Molecular FormulaC44H32N2O
Molecular Weight604.75 g/mol
Exact Mass604.25
IUPAC Name16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene
SMILESCC1(c2ccccc2)c2ccc3c(c2OC2C=Cc4[nH]c5ccccc5c4C21)c1ccccc1n3-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H32N2O/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/h2-27,39,42,45H,1H3
InChIKeyXKIYOGYHUKIROV-UHFFFAOYSA-N
XLogP10.81
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene?
The IUPAC name of 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene (CID 126570241) is 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene.
What is the SMILES notation for 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene?
The canonical SMILES for 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene is CC1(c2ccccc2)c2ccc3c(c2OC2C=Cc4[nH]c5ccccc5c4C21)c1ccccc1n3-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene?
The InChIKey is XKIYOGYHUKIROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O/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/h2-27,39,42,45H,1H3.
What are the key properties of 16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene?
16-methyl-16-phenyl-11-(4-phenylphenyl)-2-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene has a molecular weight of 604.75 g/mol, XLogP of 10.81, 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-oxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-3(15),4(12),5,7,9,13,18(26),19,21,23,27-undecaene is sourced from PubChem (CID 126570241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).