1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione

C76H78F2N2O2 — CID 169156617

IUPAC1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
SMILESCC(C)c1cc(C(C)C)c(-c2cc3c4cc5c(cc4n4c6cc7c8cc(-c9c(C(C)C)cc(C(C)C)cc9C(C)C)cc9c%10cc%11c(cc%10n(c7cc6c(c2)c34)c98)C(=O)C2(F)CCC%11(F)CC2)C(=O)C2(C)CCC5(C)CC2)c(C(C)C)c1
InChIInChI=1S/C76H78F2N2O2/c1-37(2)43-23-47(39(5)6)67(48(24-43)40(7)8)45-27-55-51-31-61-59(71(81)74(14)17-15-73(61,13)16-18-74)35-65(51)79-63-33-54-58-30-46(68-49(41(9)10)25-44(38(3)4)26-50(68)42(11)12)28-56-52-32-62-60(72(82)76(78)21-19-75(62,77)20-22-76)36-66(52)80(70(56)58)64(54)34-53(63)57(29-45)69(55)79/h23-42H,15-22H2,1-14H3
InChIKeyNQHDQONMZFZKLI-UHFFFAOYSA-N
MW1089.47 g/mol
LogP21.74
Rot. Bonds8

About 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione

1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione (PubChem CID 169156617) has the molecular formula C76H78F2N2O2 and a molecular weight of 1089.47 g/mol. Its IUPAC name is 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione.

Molecular Properties

Compound Name1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
PubChem CID169156617
Molecular FormulaC76H78F2N2O2
Molecular Weight1089.47 g/mol
Exact Mass1088.60
IUPAC Name1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
SMILESCC(C)c1cc(C(C)C)c(-c2cc3c4cc5c(cc4n4c6cc7c8cc(-c9c(C(C)C)cc(C(C)C)cc9C(C)C)cc9c%10cc%11c(cc%10n(c7cc6c(c2)c34)c98)C(=O)C2(F)CCC%11(F)CC2)C(=O)C2(C)CCC5(C)CC2)c(C(C)C)c1
InChIInChI=1S/C76H78F2N2O2/c1-37(2)43-23-47(39(5)6)67(48(24-43)40(7)8)45-27-55-51-31-61-59(71(81)74(14)17-15-73(61,13)16-18-74)35-65(51)79-63-33-54-58-30-46(68-49(41(9)10)25-44(38(3)4)26-50(68)42(11)12)28-56-52-32-62-60(72(82)76(78)21-19-75(62,77)20-22-76)36-66(52)80(70(56)58)64(54)34-53(63)57(29-45)69(55)79/h23-42H,15-22H2,1-14H3
InChIKeyNQHDQONMZFZKLI-UHFFFAOYSA-N
XLogP21.74
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.47
LogP ≤ 521.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?
The IUPAC name of 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione (CID 169156617) is 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione.
What is the SMILES notation for 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?
The canonical SMILES for 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione is CC(C)c1cc(C(C)C)c(-c2cc3c4cc5c(cc4n4c6cc7c8cc(-c9c(C(C)C)cc(C(C)C)cc9C(C)C)cc9c%10cc%11c(cc%10n(c7cc6c(c2)c34)c98)C(=O)C2(F)CCC%11(F)CC2)C(=O)C2(C)CCC5(C)CC2)c(C(C)C)c1.
What is the InChIKey of 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?
The InChIKey is NQHDQONMZFZKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H78F2N2O2/c1-37(2)43-23-47(39(5)6)67(48(24-43)40(7)8)45-27-55-51-31-61-59(71(81)74(14)17-15-73(61,13)16-18-74)35-65(51)79-63-33-54-58-30-46(68-49(41(9)10)25-44(38(3)4)26-50(68)42(11)12)28-56-52-32-62-60(72(82)76(78)21-19-75(62,77)20-22-76)36-66(52)80(70(56)58)64(54)34-53(63)57(29-45)69(55)79/h23-42H,15-22H2,1-14H3.
What are the key properties of 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?
1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione has a molecular weight of 1089.47 g/mol, XLogP of 21.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,38-difluoro-18,21-dimethyl-7,27-bis[2,4,6-tri(propan-2-yl)phenyl]-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione is sourced from PubChem (CID 169156617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).