4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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

C49H33NO — CID 118891890

IUPAC4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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(C4=CC=C5c6ccccc6C6=CC=CC4C65)c3)c21
InChIInChI=1S/C49H33NO/c1-49(2)41-24-23-38-33-15-5-7-19-43(33)50(48(38)47(41)40-26-39-34-16-6-8-20-44(34)51-45(39)27-42(40)49)29-12-9-11-28(25-29)30-21-22-37-32-14-4-3-13-31(32)36-18-10-17-35(30)46(36)37/h3-27,35,46H,1-2H3
InChIKeyZOHWBDAIFBJAIN-UHFFFAOYSA-N
MW651.81 g/mol
LogP12.67
Rot. Bonds2

About 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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

4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 118891890) has the molecular formula C49H33NO and a molecular weight of 651.81 g/mol. Its IUPAC name is 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 Name4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 CID118891890
Molecular FormulaC49H33NO
Molecular Weight651.81 g/mol
Exact Mass651.26
IUPAC Name4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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(C4=CC=C5c6ccccc6C6=CC=CC4C65)c3)c21
InChIInChI=1S/C49H33NO/c1-49(2)41-24-23-38-33-15-5-7-19-43(33)50(48(38)47(41)40-26-39-34-16-6-8-20-44(34)51-45(39)27-42(40)49)29-12-9-11-28(25-29)30-21-22-37-32-14-4-3-13-31(32)36-18-10-17-35(30)46(36)37/h3-27,35,46H,1-2H3
InChIKeyZOHWBDAIFBJAIN-UHFFFAOYSA-N
XLogP12.67
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 118891890) is 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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(C4=CC=C5c6ccccc6C6=CC=CC4C65)c3)c21.
What is the InChIKey of 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 ZOHWBDAIFBJAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NO/c1-49(2)41-24-23-38-33-15-5-7-19-43(33)50(48(38)47(41)40-26-39-34-16-6-8-20-44(34)51-45(39)27-42(40)49)29-12-9-11-28(25-29)30-21-22-37-32-14-4-3-13-31(32)36-18-10-17-35(30)46(36)37/h3-27,35,46H,1-2H3.
What are the key properties of 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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?
4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 651.81 g/mol, XLogP of 12.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3a,10c-dihydrofluoranthen-3-yl)phenyl]-15,15-dimethyl-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 118891890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).