14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene

C48H38N2O — CID 177086958

IUPAC14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c4c5ccccc5ccc4n(-c4cccc5oc6ccccc6c45)c2cc1n3-c1ccccc1
InChIInChI=1S/C48H38N2O/c1-47(2)23-24-48(3,4)37-27-40-34(26-36(37)47)33-25-35-42(28-41(33)49(40)30-14-6-5-7-15-30)50(39-22-21-29-13-8-9-16-31(29)45(35)39)38-18-12-20-44-46(38)32-17-10-11-19-43(32)51-44/h5-22,25-28H,23-24H2,1-4H3
InChIKeyLFLYBXLECGJEME-UHFFFAOYSA-N
MW658.85 g/mol
LogP13.28
Rot. Bonds2

About 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene

14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene (PubChem CID 177086958) has the molecular formula C48H38N2O and a molecular weight of 658.85 g/mol. Its IUPAC name is 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene.

Molecular Properties

Compound Name14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
PubChem CID177086958
Molecular FormulaC48H38N2O
Molecular Weight658.85 g/mol
Exact Mass658.30
IUPAC Name14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c4c5ccccc5ccc4n(-c4cccc5oc6ccccc6c45)c2cc1n3-c1ccccc1
InChIInChI=1S/C48H38N2O/c1-47(2)23-24-48(3,4)37-27-40-34(26-36(37)47)33-25-35-42(28-41(33)49(40)30-14-6-5-7-15-30)50(39-22-21-29-13-8-9-16-31(29)45(35)39)38-18-12-20-44-46(38)32-17-10-11-19-43(32)51-44/h5-22,25-28H,23-24H2,1-4H3
InChIKeyLFLYBXLECGJEME-UHFFFAOYSA-N
XLogP13.28
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene with MolForge

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Related Compounds

28-dibenzofuran-1-yl-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086950
14-dibenzofuran-1-yl-21,21,24,24-tetramethyl-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086895
21,21,24,24-tetramethyl-28-naphthalen-1-yl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177087126
28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086572
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-3-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086872
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-2-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086589
18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177087066
21,21,24,24-tetramethyl-28-(4-naphthalen-1-ylphenyl)-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177087278
21,21,24,24-tetramethyl-14-(4-naphthalen-1-ylphenyl)-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086815
21,21,24,24-tetramethyl-14-phenyl-28-(9-phenylcarbazol-3-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086735
22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086995
14-dibenzothiophen-2-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177087168

Frequently Asked Questions

What is the IUPAC name of 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene?
The IUPAC name of 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene (CID 177086958) is 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene.
What is the SMILES notation for 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene?
The canonical SMILES for 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c4c5ccccc5ccc4n(-c4cccc5oc6ccccc6c45)c2cc1n3-c1ccccc1.
What is the InChIKey of 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene?
The InChIKey is LFLYBXLECGJEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2O/c1-47(2)23-24-48(3,4)37-27-40-34(26-36(37)47)33-25-35-42(28-41(33)49(40)30-14-6-5-7-15-30)50(39-22-21-29-13-8-9-16-31(29)45(35)39)38-18-12-20-44-46(38)32-17-10-11-19-43(32)51-44/h5-22,25-28H,23-24H2,1-4H3.
What are the key properties of 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene?
14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene has a molecular weight of 658.85 g/mol, XLogP of 13.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene is sourced from PubChem (CID 177086958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).