6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane

C45H40F3NO — CID 144531054

IUPAC6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane
SMILESCC.CC(C)(C)c1ccc2c(c1)oc1c2cc2ccc3c4c(ccc1c24)cc1c2ccc(C(C)(C)C)cc2n(-c2ccc(C(F)(F)F)cc2)c13
InChIInChI=1S/C43H34F3NO.C2H6/c1-41(2,3)26-11-17-29-33-19-23-8-16-32-38-24(20-34-30-18-12-27(42(4,5)6)22-36(30)48-40(32)34)7-15-31(37(23)38)39(33)47(35(29)21-26)28-13-9-25(10-14-28)43(44,45)46;1-2/h7-22H,1-6H3;1-2H3
InChIKeyROCARUGTIXGSBP-UHFFFAOYSA-N
MW667.82 g/mol
LogP14.22
Rot. Bonds1

About 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane

6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane (PubChem CID 144531054) has the molecular formula C45H40F3NO and a molecular weight of 667.82 g/mol. Its IUPAC name is 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane.

Molecular Properties

Compound Name6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane
PubChem CID144531054
Molecular FormulaC45H40F3NO
Molecular Weight667.82 g/mol
Exact Mass667.31
IUPAC Name6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane
SMILESCC.CC(C)(C)c1ccc2c(c1)oc1c2cc2ccc3c4c(ccc1c24)cc1c2ccc(C(C)(C)C)cc2n(-c2ccc(C(F)(F)F)cc2)c13
InChIInChI=1S/C43H34F3NO.C2H6/c1-41(2,3)26-11-17-29-33-19-23-8-16-32-38-24(20-34-30-18-12-27(42(4,5)6)22-36(30)48-40(32)34)7-15-31(37(23)38)39(33)47(35(29)21-26)28-13-9-25(10-14-28)43(44,45)46;1-2/h7-22H,1-6H3;1-2H3
InChIKeyROCARUGTIXGSBP-UHFFFAOYSA-N
XLogP14.22
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.82
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole
CID 162649735
19-Methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 134948701
11-Phenylbenzofuro[3,2-b]carbazole
CID 102324620
Biphenyl-4-yl-(3'-carbazol-9-yl-biphenyl-4-yl)-(4-dibenzofuran-4-yl-phenyl)-amine
CID 118952247
(E)-N-carbazol-9-yl-1-[5-[(E)-carbazol-9-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
CID 20641036
2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzofuran-2-yl)-7-N-phenylcarbazole-2,7-diamine
CID 23593191
2-N,9-dimethyl-7-N-(8-methyldibenzofuran-2-yl)-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine
CID 23593276
2-[4-(10-Phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole
CID 57967374
9-(8-Fluorodibenzofuran-2-yl)-3-[9-(8-fluorodibenzofuran-2-yl)carbazol-3-yl]carbazole
CID 58511053
[4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate
CID 58568917
3-(1-Benzofuran-2-yl)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066124
N-[4-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-4-carbazol-9-yl-N-(4-fluorophenyl)aniline
CID 66585365

Frequently Asked Questions

What is the IUPAC name of 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane?
The IUPAC name of 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane (CID 144531054) is 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane.
What is the SMILES notation for 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane?
The canonical SMILES for 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane is CC.CC(C)(C)c1ccc2c(c1)oc1c2cc2ccc3c4c(ccc1c24)cc1c2ccc(C(C)(C)C)cc2n(-c2ccc(C(F)(F)F)cc2)c13.
What is the InChIKey of 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane?
The InChIKey is ROCARUGTIXGSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F3NO.C2H6/c1-41(2,3)26-11-17-29-33-19-23-8-16-32-38-24(20-34-30-18-12-27(42(4,5)6)22-36(30)48-40(32)34)7-15-31(37(23)38)39(33)47(35(29)21-26)28-13-9-25(10-14-28)43(44,45)46;1-2/h7-22H,1-6H3;1-2H3.
What are the key properties of 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane?
6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane has a molecular weight of 667.82 g/mol, XLogP of 14.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane is sourced from PubChem (CID 144531054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).