9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C48H29N3O — CID 138729692

IUPAC9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4cccc5oc6ccccc6c45)c2c2c4ccccc4n(-c4ccccc4)c32)cc1
InChIInChI=1S/C48H29N3O/c1-3-16-30(17-4-1)49-36-24-11-7-20-32(36)43-46-44(33-21-8-12-25-37(33)50(46)31-18-5-2-6-19-31)48-45(47(43)49)34-22-9-13-26-38(34)51(48)39-27-15-29-41-42(39)35-23-10-14-28-40(35)52-41/h1-29H
InChIKeyLUBDUSDHLIHTBB-UHFFFAOYSA-N
MW663.78 g/mol
LogP12.88
Rot. Bonds3

About 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 138729692) has the molecular formula C48H29N3O and a molecular weight of 663.78 g/mol. Its IUPAC name is 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID138729692
Molecular FormulaC48H29N3O
Molecular Weight663.78 g/mol
Exact Mass663.23
IUPAC Name9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4cccc5oc6ccccc6c45)c2c2c4ccccc4n(-c4ccccc4)c32)cc1
InChIInChI=1S/C48H29N3O/c1-3-16-30(17-4-1)49-36-24-11-7-20-32(36)43-46-44(33-21-8-12-25-37(33)50(46)31-18-5-2-6-19-31)48-45(47(43)49)34-22-9-13-26-38(34)51(48)39-27-15-29-41-42(39)35-23-10-14-28-40(35)52-41/h1-29H
InChIKeyLUBDUSDHLIHTBB-UHFFFAOYSA-N
XLogP12.88
TPSA27.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Related Compounds

9-dibenzofuran-1-yl-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134369922
15-dibenzofuran-1-yl-10,20-diphenyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
CID 174349977
12-dibenzofuran-1-yl-5-phenylindolo[3,2-c]carbazole
CID 167029676
9-dibenzofuran-1-yl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14,16,18,20,22-undecaene
CID 122465457
12-(9-phenylcarbazol-4-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359210
3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 126737864
3-dibenzofuran-1-yl-22-phenyl-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122465438
18-phenyl-9-pyridin-4-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634621
15,24-diphenyl-10-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),18,20,22,26-dodecaene
CID 126679108
9-dibenzofuran-1-yl-10-phenyl-[1]benzofuro[3,2-b]indole
CID 164828494
18-phenyl-9-triphenylen-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634541
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634436

Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 138729692) is 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is c1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4cccc5oc6ccccc6c45)c2c2c4ccccc4n(-c4ccccc4)c32)cc1.
What is the InChIKey of 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is LUBDUSDHLIHTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3O/c1-3-16-30(17-4-1)49-36-24-11-7-20-32(36)43-46-44(33-21-8-12-25-37(33)50(46)31-18-5-2-6-19-31)48-45(47(43)49)34-22-9-13-26-38(34)51(48)39-27-15-29-41-42(39)35-23-10-14-28-40(35)52-41/h1-29H.
What are the key properties of 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 663.78 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 138729692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).