15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene

C51H33NO — CID 118892015

IUPAC15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
SMILESCC1(C)c2c(ccc3oc4ccccc4c23)-c2ccc3c4ccccc4n(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c3c21
InChIInChI=1S/C51H33NO/c1-51(2)48-39(27-28-46-47(48)42-16-8-10-18-45(42)53-46)40-25-26-41-38-15-7-9-17-44(38)52(50(41)49(40)51)32-22-19-30(20-23-32)31-21-24-37-35-13-4-3-11-33(35)34-12-5-6-14-36(34)43(37)29-31/h3-29H,1-2H3
InChIKeyAXGAJZSNZSESAB-UHFFFAOYSA-N
MW675.83 g/mol
LogP14.12
Rot. Bonds2

About 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene

15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene (PubChem CID 118892015) has the molecular formula C51H33NO and a molecular weight of 675.83 g/mol. Its IUPAC name is 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
PubChem CID118892015
Molecular FormulaC51H33NO
Molecular Weight675.83 g/mol
Exact Mass675.26
IUPAC Name15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
SMILESCC1(C)c2c(ccc3oc4ccccc4c23)-c2ccc3c4ccccc4n(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c3c21
InChIInChI=1S/C51H33NO/c1-51(2)48-39(27-28-46-47(48)42-16-8-10-18-45(42)53-46)40-25-26-41-38-15-7-9-17-44(38)52(50(41)49(40)51)32-22-19-30(20-23-32)31-21-24-37-35-13-4-3-11-33(35)34-12-5-6-14-36(34)43(37)29-31/h3-29H,1-2H3
InChIKeyAXGAJZSNZSESAB-UHFFFAOYSA-N
XLogP14.12
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene?
The IUPAC name of 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene (CID 118892015) is 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene is CC1(C)c2c(ccc3oc4ccccc4c23)-c2ccc3c4ccccc4n(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c3c21.
What is the InChIKey of 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene?
The InChIKey is AXGAJZSNZSESAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NO/c1-51(2)48-39(27-28-46-47(48)42-16-8-10-18-45(42)53-46)40-25-26-41-38-15-7-9-17-44(38)52(50(41)49(40)51)32-22-19-30(20-23-32)31-21-24-37-35-13-4-3-11-33(35)34-12-5-6-14-36(34)43(37)29-31/h3-29H,1-2H3.
What are the key properties of 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene?
15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene has a molecular weight of 675.83 g/mol, XLogP of 14.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 118892015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).