15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene

C51H33NO — CID 118891889

IUPAC15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
SMILESCC1(C)c2cc3oc4ccccc4c3cc2-c2c1ccc1c3ccccc3n(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c21
InChIInChI=1S/C51H33NO/c1-51(2)44-25-24-40-38-18-7-9-20-46(38)52(50(40)49(44)43-28-42-39-19-8-10-21-47(39)53-48(42)29-45(43)51)32-13-11-12-30(26-32)31-22-23-37-35-16-4-3-14-33(35)34-15-5-6-17-36(34)41(37)27-31/h3-29H,1-2H3
InChIKeyGUPRHASZSRJLHM-UHFFFAOYSA-N
MW675.83 g/mol
LogP14.12
Rot. Bonds2

About 15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene

15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene (PubChem CID 118891889) has the molecular formula C51H33NO and a molecular weight of 675.83 g/mol. Its IUPAC name is 15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene.

Molecular Properties

Compound Name15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
PubChem CID118891889
Molecular FormulaC51H33NO
Molecular Weight675.83 g/mol
Exact Mass675.26
IUPAC Name15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
SMILESCC1(C)c2cc3oc4ccccc4c3cc2-c2c1ccc1c3ccccc3n(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c21
InChIInChI=1S/C51H33NO/c1-51(2)44-25-24-40-38-18-7-9-20-46(38)52(50(40)49(44)43-28-42-39-19-8-10-21-47(39)53-48(42)29-45(43)51)32-13-11-12-30(26-32)31-22-23-37-35-16-4-3-14-33(35)34-15-5-6-17-36(34)41(37)27-31/h3-29H,1-2H3
InChIKeyGUPRHASZSRJLHM-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-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene?
The IUPAC name of 15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene (CID 118891889) is 15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene.
What is the SMILES notation for 15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene?
The canonical SMILES for 15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene is CC1(C)c2cc3oc4ccccc4c3cc2-c2c1ccc1c3ccccc3n(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c21.
What is the InChIKey of 15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene?
The InChIKey is GUPRHASZSRJLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NO/c1-51(2)44-25-24-40-38-18-7-9-20-46(38)52(50(40)49(44)43-28-42-39-19-8-10-21-47(39)53-48(42)29-45(43)51)32-13-11-12-30(26-32)31-22-23-37-35-16-4-3-14-33(35)34-15-5-6-17-36(34)41(37)27-31/h3-29H,1-2H3.
What are the key properties of 15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene?
15,15-dimethyl-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-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-4-(3-triphenylen-2-ylphenyl)-19-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene is sourced from PubChem (CID 118891889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).