3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene

C108H96N6O13S — CID 147376257

IUPAC3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene
SMILESc1ccc(-c2cccc(-c3cccc4c3sc3cc(N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6-c6cc7nc8c6ccc6ccc(nc68)-c6ccc(cc6)OCCOCCOCCN(c6cccc8c6oc6ccccc68)CCOCCOCCOc6ccc-7cc6)OCCOCCOCC5)ccc34)c2)cc1
InChIInChI=1S/C108H96N6O13S/c1-2-9-73(10-3-1)80-11-6-12-81(69-80)87-14-7-16-93-90-40-31-82(70-102(90)128-108(87)93)113-45-49-115-53-57-119-61-65-123-83-32-21-74(22-33-83)96-42-28-77-19-20-78-30-44-98(111-104(78)103(77)109-96)88-41-38-86(126-68-64-122-58-54-116-50-46-113)71-94(88)95-72-99-76-25-36-85(37-26-76)125-67-63-121-60-56-118-52-48-114(100-17-8-15-92-89-13-4-5-18-101(89)127-107(92)100)47-51-117-55-59-120-62-66-124-84-34-23-75(24-35-84)97-43-29-79-27-39-91(95)106(112-99)105(79)110-97/h1-44,69-72H,45-68H2
InChIKeyDKBMQDPQZWLCTQ-UHFFFAOYSA-N
MW1718.05 g/mol
LogP22.50
Rot. Bonds5

About 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene

3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene (PubChem CID 147376257) has the molecular formula C108H96N6O13S and a molecular weight of 1718.05 g/mol. Its IUPAC name is 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene.

Molecular Properties

Compound Name3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene
PubChem CID147376257
Molecular FormulaC108H96N6O13S
Molecular Weight1718.05 g/mol
Exact Mass1716.68
IUPAC Name3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene
SMILESc1ccc(-c2cccc(-c3cccc4c3sc3cc(N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6-c6cc7nc8c6ccc6ccc(nc68)-c6ccc(cc6)OCCOCCOCCN(c6cccc8c6oc6ccccc68)CCOCCOCCOc6ccc-7cc6)OCCOCCOCC5)ccc34)c2)cc1
InChIInChI=1S/C108H96N6O13S/c1-2-9-73(10-3-1)80-11-6-12-81(69-80)87-14-7-16-93-90-40-31-82(70-102(90)128-108(87)93)113-45-49-115-53-57-119-61-65-123-83-32-21-74(22-33-83)96-42-28-77-19-20-78-30-44-98(111-104(78)103(77)109-96)88-41-38-86(126-68-64-122-58-54-116-50-46-113)71-94(88)95-72-99-76-25-36-85(37-26-76)125-67-63-121-60-56-118-52-48-114(100-17-8-15-92-89-13-4-5-18-101(89)127-107(92)100)47-51-117-55-59-120-62-66-124-84-34-23-75(24-35-84)97-43-29-79-27-39-91(95)106(112-99)105(79)110-97/h1-44,69-72H,45-68H2
InChIKeyDKBMQDPQZWLCTQ-UHFFFAOYSA-N
XLogP22.50
TPSA181.94 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.05
LogP ≤ 522.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?
The IUPAC name of 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene (CID 147376257) is 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene.
What is the SMILES notation for 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?
The canonical SMILES for 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene is c1ccc(-c2cccc(-c3cccc4c3sc3cc(N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6-c6cc7nc8c6ccc6ccc(nc68)-c6ccc(cc6)OCCOCCOCCN(c6cccc8c6oc6ccccc68)CCOCCOCCOc6ccc-7cc6)OCCOCCOCC5)ccc34)c2)cc1.
What is the InChIKey of 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?
The InChIKey is DKBMQDPQZWLCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H96N6O13S/c1-2-9-73(10-3-1)80-11-6-12-81(69-80)87-14-7-16-93-90-40-31-82(70-102(90)128-108(87)93)113-45-49-115-53-57-119-61-65-123-83-32-21-74(22-33-83)96-42-28-77-19-20-78-30-44-98(111-104(78)103(77)109-96)88-41-38-86(126-68-64-122-58-54-116-50-46-113)71-94(88)95-72-99-76-25-36-85(37-26-76)125-67-63-121-60-56-118-52-48-114(100-17-8-15-92-89-13-4-5-18-101(89)127-107(92)100)47-51-117-55-59-120-62-66-124-84-34-23-75(24-35-84)97-43-29-79-27-39-91(95)106(112-99)105(79)110-97/h1-44,69-72H,45-68H2.
What are the key properties of 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?
3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene has a molecular weight of 1718.05 g/mol, XLogP of 22.50, 5 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-15-[6-(3-phenylphenyl)dibenzothiophen-3-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene is sourced from PubChem (CID 147376257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).