16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene

C128H80N10O — CID 159152502

IUPAC16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene
SMILESCCn1c2cccc3c2c2c(c4c3c3ccccc3n4-c3ccccc3)n(CC)c3cccc4c3c-2c1c1c4c2ccccc2n1-c1ccccc1.c1ccc(-n2c3cccc4c5ccccc5c5c(c43)-c3c4c(cccc4n5-c4cc5ccccc5o4)c4ccccc4c32)cc1.c1ccc(-n2c3cccc4c5ccncc5c5c(c43)-c3c4c(cccc4n5-c4ccccc4)c4ccncc4c32)cc1
InChIInChI=1S/C48H34N4.C42H24N2O.C38H22N4/c1-3-49-37-27-15-23-33-40-32-22-12-14-26-36(32)52(30-19-9-6-10-20-30)48(40)46-44(41(33)37)43-42-34(24-16-28-38(42)50(46)4-2)39-31-21-11-13-25-35(31)51(47(39)45(43)49)29-17-7-5-8-18-29;1-2-13-26(14-3-1)43-33-21-10-19-29-28-16-6-8-18-32(28)42-40(37(29)33)39-38-30(27-15-5-7-17-31(27)41(39)43)20-11-22-34(38)44(42)36-24-25-12-4-9-23-35(25)45-36;1-3-9-23(10-4-1)41-31-15-7-13-27-26-18-20-40-22-30(26)38-36(33(27)31)35-34-28(25-17-19-39-21-29(25)37(35)41)14-8-16-32(34)42(38)24-11-5-2-6-12-24/h5-28H,3-4H2,1-2H3;1-24H;1-22H
InChIKeyKJMDNGWKVSFJOJ-UHFFFAOYSA-N
MW1774.12 g/mol
LogP33.67
Rot. Bonds8

About 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene

16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene (PubChem CID 159152502) has the molecular formula C128H80N10O and a molecular weight of 1774.12 g/mol. Its IUPAC name is 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene.

Molecular Properties

Compound Name16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene
PubChem CID159152502
Molecular FormulaC128H80N10O
Molecular Weight1774.12 g/mol
Exact Mass1772.65
IUPAC Name16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene
SMILESCCn1c2cccc3c2c2c(c4c3c3ccccc3n4-c3ccccc3)n(CC)c3cccc4c3c-2c1c1c4c2ccccc2n1-c1ccccc1.c1ccc(-n2c3cccc4c5ccccc5c5c(c43)-c3c4c(cccc4n5-c4cc5ccccc5o4)c4ccccc4c32)cc1.c1ccc(-n2c3cccc4c5ccncc5c5c(c43)-c3c4c(cccc4n5-c4ccccc4)c4ccncc4c32)cc1
InChIInChI=1S/C48H34N4.C42H24N2O.C38H22N4/c1-3-49-37-27-15-23-33-40-32-22-12-14-26-36(32)52(30-19-9-6-10-20-30)48(40)46-44(41(33)37)43-42-34(24-16-28-38(42)50(46)4-2)39-31-21-11-13-25-35(31)51(47(39)45(43)49)29-17-7-5-8-18-29;1-2-13-26(14-3-1)43-33-21-10-19-29-28-16-6-8-18-32(28)42-40(37(29)33)39-38-30(27-15-5-7-17-31(27)41(39)43)20-11-22-34(38)44(42)36-24-25-12-4-9-23-35(25)45-36;1-3-9-23(10-4-1)41-31-15-7-13-27-26-18-20-40-22-30(26)38-36(33(27)31)35-34-28(25-17-19-39-21-29(25)37(35)41)14-8-16-32(34)42(38)24-11-5-2-6-12-24/h5-28H,3-4H2,1-2H3;1-24H;1-22H
InChIKeyKJMDNGWKVSFJOJ-UHFFFAOYSA-N
XLogP33.67
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.12
LogP ≤ 533.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene with MolForge

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Related Compounds

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5-Dibenzofuran-2-yl-8-[8-(2,4-difluoro-6-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]pyrido[3,2-b]indole
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8-[5-(1,1-Dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
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CID 161574867
CID 161574867
1-(4-acetylphenyl)ethanone;1,3-bis(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;3,8-dimethyl-2,9-dihydro-1,10-phenanthroline-2,9-diide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;3-methyl-2H-1,10-phenanthrolin-2-ide;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;2-methyl-5-phenylpyridine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten
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Frequently Asked Questions

What is the IUPAC name of 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene?
The IUPAC name of 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene (CID 159152502) is 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene.
What is the SMILES notation for 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene?
The canonical SMILES for 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene is CCn1c2cccc3c2c2c(c4c3c3ccccc3n4-c3ccccc3)n(CC)c3cccc4c3c-2c1c1c4c2ccccc2n1-c1ccccc1.c1ccc(-n2c3cccc4c5ccccc5c5c(c43)-c3c4c(cccc4n5-c4cc5ccccc5o4)c4ccccc4c32)cc1.c1ccc(-n2c3cccc4c5ccncc5c5c(c43)-c3c4c(cccc4n5-c4ccccc4)c4ccncc4c32)cc1.
What is the InChIKey of 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene?
The InChIKey is KJMDNGWKVSFJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4.C42H24N2O.C38H22N4/c1-3-49-37-27-15-23-33-40-32-22-12-14-26-36(32)52(30-19-9-6-10-20-30)48(40)46-44(41(33)37)43-42-34(24-16-28-38(42)50(46)4-2)39-31-21-11-13-25-35(31)51(47(39)45(43)49)29-17-7-5-8-18-29;1-2-13-26(14-3-1)43-33-21-10-19-29-28-16-6-8-18-32(28)42-40(37(29)33)39-38-30(27-15-5-7-17-31(27)41(39)43)20-11-22-34(38)44(42)36-24-25-12-4-9-23-35(25)45-36;1-3-9-23(10-4-1)41-31-15-7-13-27-26-18-20-40-22-30(26)38-36(33(27)31)35-34-28(25-17-19-39-21-29(25)37(35)41)14-8-16-32(34)42(38)24-11-5-2-6-12-24/h5-28H,3-4H2,1-2H3;1-24H;1-22H.
What are the key properties of 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene?
16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene has a molecular weight of 1774.12 g/mol, XLogP of 33.67, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1-benzofuran-2-yl)-30-phenyl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(28),2(15),3(8),4,6,9,11,13,17,19,21(29),22,24,26-tetradecaene;19,36-diethyl-16,32-diphenyl-16,19,32,36-tetrazadecacyclo[18.14.1.14,34.02,18.03,8.09,17.010,15.024,35.025,33.026,31]hexatriaconta-1(35),2,4,6,8,10,12,14,17,20,22,24,26,28,30,33-hexadecaene;16,30-diphenyl-12,16,25,30-tetrazaoctacyclo[15.11.1.14,28.02,15.03,8.09,14.021,29.022,27]triaconta-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene is sourced from PubChem (CID 159152502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).