3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole

C47H32F3NO — CID 169307227

IUPAC3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole
SMILESCC1(C)c2cc(C(F)(F)F)ccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C=C1
InChIInChI=1S/C47H32F3NO/c1-45(2)39-28-31(47(48,49)50)21-23-36(39)42-34-18-9-10-19-35(34)44-37(43(42)45)25-26-46(52-44,29-13-5-3-6-14-29)30-22-24-41-38(27-30)33-17-11-12-20-40(33)51(41)32-15-7-4-8-16-32/h3-28H,1-2H3
InChIKeyJQGOKQJVSLEDKT-UHFFFAOYSA-N
MW683.77 g/mol
LogP12.61
Rot. Bonds3

About 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole

3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole (PubChem CID 169307227) has the molecular formula C47H32F3NO and a molecular weight of 683.77 g/mol. Its IUPAC name is 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole
PubChem CID169307227
Molecular FormulaC47H32F3NO
Molecular Weight683.77 g/mol
Exact Mass683.24
IUPAC Name3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole
SMILESCC1(C)c2cc(C(F)(F)F)ccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C=C1
InChIInChI=1S/C47H32F3NO/c1-45(2)39-28-31(47(48,49)50)21-23-36(39)42-34-18-9-10-19-35(34)44-37(43(42)45)25-26-46(52-44,29-13-5-3-6-14-29)30-22-24-41-38(27-30)33-17-11-12-20-40(33)51(41)32-15-7-4-8-16-32/h3-28H,1-2H3
InChIKeyJQGOKQJVSLEDKT-UHFFFAOYSA-N
XLogP12.61
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.77
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole?
The IUPAC name of 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole (CID 169307227) is 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole is CC1(C)c2cc(C(F)(F)F)ccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C=C1.
What is the InChIKey of 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole?
The InChIKey is JQGOKQJVSLEDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32F3NO/c1-45(2)39-28-31(47(48,49)50)21-23-36(39)42-34-18-9-10-19-35(34)44-37(43(42)45)25-26-46(52-44,29-13-5-3-6-14-29)30-22-24-41-38(27-30)33-17-11-12-20-40(33)51(41)32-15-7-4-8-16-32/h3-28H,1-2H3.
What are the key properties of 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole?
3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole has a molecular weight of 683.77 g/mol, XLogP of 12.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[21,21-dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole is sourced from PubChem (CID 169307227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).