3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene

C28H20N2O — CID 118265424

IUPAC3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene
SMILESCC1(C)c2ccccc2-c2ccc3[nH]c4c(ccc5oc(-c6ccccc6)nc54)c3c21
InChIInChI=1S/C28H20N2O/c1-28(2)20-11-7-6-10-17(20)18-12-14-21-23(24(18)28)19-13-15-22-26(25(19)29-21)30-27(31-22)16-8-4-3-5-9-16/h3-15,29H,1-2H3
InChIKeyYWQCMGMZZZXLNS-UHFFFAOYSA-N
MW400.48 g/mol
LogP7.44
Rot. Bonds1

About 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene

3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene (PubChem CID 118265424) has the molecular formula C28H20N2O and a molecular weight of 400.48 g/mol. Its IUPAC name is 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene.

Molecular Properties

Compound Name3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene
PubChem CID118265424
Molecular FormulaC28H20N2O
Molecular Weight400.48 g/mol
Exact Mass400.16
IUPAC Name3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene
SMILESCC1(C)c2ccccc2-c2ccc3[nH]c4c(ccc5oc(-c6ccccc6)nc54)c3c21
InChIInChI=1S/C28H20N2O/c1-28(2)20-11-7-6-10-17(20)18-12-14-21-23(24(18)28)19-13-15-22-26(25(19)29-21)30-27(31-22)16-8-4-3-5-9-16/h3-15,29H,1-2H3
InChIKeyYWQCMGMZZZXLNS-UHFFFAOYSA-N
XLogP7.44
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene with MolForge

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Related Compounds

5,5,19,19-tetramethyl-2,16-diphenylheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene
CID 58142415
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731471
9,9-dimethyl-N-phenyl-N-[4-(2-phenyl-1,3-benzoxazol-4-yl)phenyl]fluoren-3-amine
CID 176785921
N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-1,3-benzoxazol-4-yl)phenyl]dibenzofuran-1-amine
CID 176785645
19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126738032
N-[4-([1]benzofuro[3,2-e][1,3]benzoxazol-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine
CID 170263011
25,25-dimethyl-22-oxa-28-azadecacyclo[24.15.0.02,7.08,24.011,23.012,21.013,18.027,39.029,38.032,37]hentetraconta-1(26),2,4,6,8(24),9,11(23),12(21),13,15,17,19,27(39),29(38),30,32,34,36,40-nonadecaene
CID 163549147
4-N-dibenzofuran-2-yl-6-N-(9,9-dimethylfluoren-2-yl)-6-N,2-diphenyl-4-N-(3-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170247584
9,9-dimethyl-1-phenylfluorene;methane
CID 142541097
3,8-bis(9,9-dimethylfluoren-2-yl)-11,12-dihydroindolo[2,3-a]carbazole
CID 147990187
23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545802
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731714

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene?
The IUPAC name of 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene (CID 118265424) is 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene.
What is the SMILES notation for 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene?
The canonical SMILES for 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene is CC1(C)c2ccccc2-c2ccc3[nH]c4c(ccc5oc(-c6ccccc6)nc54)c3c21.
What is the InChIKey of 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene?
The InChIKey is YWQCMGMZZZXLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O/c1-28(2)20-11-7-6-10-17(20)18-12-14-21-23(24(18)28)19-13-15-22-26(25(19)29-21)30-27(31-22)16-8-4-3-5-9-16/h3-15,29H,1-2H3.
What are the key properties of 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene?
3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene has a molecular weight of 400.48 g/mol, XLogP of 7.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-18-phenyl-19-oxa-14,17-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaene is sourced from PubChem (CID 118265424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).