20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene — IUPAC name, SMILES, InChIKey & properties

Name: 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene

20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene (PubChem CID 170071170) has the molecular formula C67H38N4O2 and a molecular weight of 931.07 g/mol. Its IUPAC name is 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene.

Molecular Properties

Compound Name	20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene
PubChem CID	170071170
Molecular Formula	C67H38N4O2
Molecular Weight	931.07 g/mol
Exact Mass	930.30
IUPAC Name	20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene
SMILES	C=C/C=C\c1oc2c(-n3c4ccccc4c4c5c6ccccc6n6c7cc8c9cc%10c(c%11ccccc%11n%10-c%10cccc%11c%10oc%10ccccc%10%11)c%10c%11ccccc%11n(c8cc7c(cc43)c56)c9%10)cccc2c1C
InChI	InChI=1S/C67H38N4O2/c1-3-4-30-58-36(2)37-22-15-28-52(66(37)72-58)68-48-24-10-5-18-40(48)60-56(68)34-46-44-32-55-45(33-54(44)70-50-26-12-7-20-42(50)62(60)64(46)70)47-35-57-61(63-43-21-8-13-27-51(43)71(55)65(47)63)41-19-6-11-25-49(41)69(57)53-29-16-23-39-38-17-9-14-31-59(38)73-67(39)53/h3-35H,1H2,2H3/b30-4-
InChIKey	AJCAOUAOMYOPIQ-JBXBRNPSSA-N
XLogP	18.33
TPSA	44.96 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.07
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene?

The IUPAC name of 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene (CID 170071170) is 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene.

What is the SMILES notation for 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene?

The canonical SMILES for 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene is C=C/C=C\c1oc2c(-n3c4ccccc4c4c5c6ccccc6n6c7cc8c9cc%10c(c%11ccccc%11n%10-c%10cccc%11c%10oc%10ccccc%10%11)c%10c%11ccccc%11n(c8cc7c(cc43)c56)c9%10)cccc2c1C.

What is the InChIKey of 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene?

The InChIKey is AJCAOUAOMYOPIQ-JBXBRNPSSA-N. The full InChI is InChI=1S/C67H38N4O2/c1-3-4-30-58-36(2)37-22-15-28-52(66(37)72-58)68-48-24-10-5-18-40(48)60-56(68)34-46-44-32-55-45(33-54(44)70-50-26-12-7-20-42(50)62(60)64(46)70)47-35-57-61(63-43-21-8-13-27-51(43)71(55)65(47)63)41-19-6-11-25-49(41)69(57)53-29-16-23-39-38-17-9-14-31-59(38)73-67(39)53/h3-35H,1H2,2H3/b30-4-.

What are the key properties of 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene?

Where does this data come from?

All data for 20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene is sourced from PubChem (CID 170071170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).