11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene

C49H34N2O — CID 163609727

IUPAC11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
SMILESCC1CC(c2cccc(-c3ccccc3)c2)=CC=C1n1c2ccccc2c2cc3c4ccc5oc6ccccc6c5c4n(-c4ccccc4)c3cc21
InChIInChI=1S/C49H34N2O/c1-31-27-35(34-16-12-15-33(28-34)32-13-4-2-5-14-32)23-25-42(31)51-43-21-10-8-19-37(43)40-29-41-38-24-26-47-48(39-20-9-11-22-46(39)52-47)49(38)50(44(41)30-45(40)51)36-17-6-3-7-18-36/h2-26,28-31H,27H2,1H3
InChIKeyHEWJZCFPXPDXIK-UHFFFAOYSA-N
MW666.82 g/mol
LogP13.42
Rot. Bonds4

About 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene

11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene (PubChem CID 163609727) has the molecular formula C49H34N2O and a molecular weight of 666.82 g/mol. Its IUPAC name is 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
PubChem CID163609727
Molecular FormulaC49H34N2O
Molecular Weight666.82 g/mol
Exact Mass666.27
IUPAC Name11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
SMILESCC1CC(c2cccc(-c3ccccc3)c2)=CC=C1n1c2ccccc2c2cc3c4ccc5oc6ccccc6c5c4n(-c4ccccc4)c3cc21
InChIInChI=1S/C49H34N2O/c1-31-27-35(34-16-12-15-33(28-34)32-13-4-2-5-14-32)23-25-42(31)51-43-21-10-8-19-37(43)40-29-41-38-24-26-47-48(39-20-9-11-22-46(39)52-47)49(38)50(44(41)30-45(40)51)36-17-6-3-7-18-36/h2-26,28-31H,27H2,1H3
InChIKeyHEWJZCFPXPDXIK-UHFFFAOYSA-N
XLogP13.42
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene with MolForge

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Related Compounds

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23-(4-phenylphenyl)-14-oxa-23-azaheptacyclo[19.11.0.02,7.08,13.015,20.022,30.024,29]dotriaconta-1(21),2,4,6,8,10,12,15,17,19,22(30),24,26,28,31-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?
The IUPAC name of 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene (CID 163609727) is 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene is CC1CC(c2cccc(-c3ccccc3)c2)=CC=C1n1c2ccccc2c2cc3c4ccc5oc6ccccc6c5c4n(-c4ccccc4)c3cc21.
What is the InChIKey of 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?
The InChIKey is HEWJZCFPXPDXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2O/c1-31-27-35(34-16-12-15-33(28-34)32-13-4-2-5-14-32)23-25-42(31)51-43-21-10-8-19-37(43)40-29-41-38-24-26-47-48(39-20-9-11-22-46(39)52-47)49(38)50(44(41)30-45(40)51)36-17-6-3-7-18-36/h2-26,28-31H,27H2,1H3.
What are the key properties of 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?
11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene has a molecular weight of 666.82 g/mol, XLogP of 13.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-methyl-4-(3-phenylphenyl)cyclohexa-1,3-dien-1-yl]-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 163609727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).