17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one

C74H41N3O2S2 — CID 134447552

IUPAC17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one
SMILESO=c1c2cc(-c3ccc4c(c3)sc3ccc(-c5cc6c7ccccc7c(=O)n7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)cc8c(c5)c67)cc34)ccc2c2cccc3c2n1-c1ccccc1N3c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C74H41N3O2S2/c78-73-56-15-5-4-13-51(56)60-39-49(40-61-57-35-45(25-32-63(57)76(73)71(60)61)46-26-33-68-58(36-46)53-14-6-9-20-67(53)80-68)47-27-34-69-59(37-47)54-31-24-48(41-70(54)81-69)44-23-30-52-55-16-10-19-66-72(55)77(74(79)62(52)38-44)65-18-8-7-17-64(65)75(66)50-28-21-43(22-29-50)42-11-2-1-3-12-42/h1-41H
InChIKeyPTHFEMPXKCGCTD-UHFFFAOYSA-N
MW1068.30 g/mol
LogP19.84
Rot. Bonds5

About 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one

17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one (PubChem CID 134447552) has the molecular formula C74H41N3O2S2 and a molecular weight of 1068.30 g/mol. Its IUPAC name is 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one.

Molecular Properties

Compound Name17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one
PubChem CID134447552
Molecular FormulaC74H41N3O2S2
Molecular Weight1068.30 g/mol
Exact Mass1067.26
IUPAC Name17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one
SMILESO=c1c2cc(-c3ccc4c(c3)sc3ccc(-c5cc6c7ccccc7c(=O)n7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)cc8c(c5)c67)cc34)ccc2c2cccc3c2n1-c1ccccc1N3c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C74H41N3O2S2/c78-73-56-15-5-4-13-51(56)60-39-49(40-61-57-35-45(25-32-63(57)76(73)71(60)61)46-26-33-68-58(36-46)53-14-6-9-20-67(53)80-68)47-27-34-69-59(37-47)54-31-24-48(41-70(54)81-69)44-23-30-52-55-16-10-19-66-72(55)77(74(79)62(52)38-44)65-18-8-7-17-64(65)75(66)50-28-21-43(22-29-50)42-11-2-1-3-12-42/h1-41H
InChIKeyPTHFEMPXKCGCTD-UHFFFAOYSA-N
XLogP19.84
TPSA46.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.30
LogP ≤ 519.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one with MolForge

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Related Compounds

16-(4-Fluorophenyl)-5-phenyl-20-thia-5,16-diazaheptacyclo[16.11.0.02,14.04,12.06,11.019,27.021,26]nonacosa-1(18),2(14),3,6,8,10,12,19(27),21,23,25,28-dodecaene-15,17-dione
CID 156286191
20,37,38-Trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione
CID 20762348
7-[3-[5-[1-Dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58876466
9-Dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210432
5-Dibenzothiophen-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
CID 68210453
10-(5,5-Dioxodibenzothiophen-3-yl)-5-(5,5-dioxo-2,3-dihydrodibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 68210473
10-Dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210511
9-Dibenzothiophen-2-yl-4-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12,14,16-octaen-18-one
CID 68210529
5,10,15-Triphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one
CID 68210538
10-(5a,9a-Dihydrodibenzothiophen-2-yl)-5-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 68210567
4,11-Di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
CID 71277178
5,10-Di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 71277184

Frequently Asked Questions

What is the IUPAC name of 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one?
The IUPAC name of 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one (CID 134447552) is 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one.
What is the SMILES notation for 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one?
The canonical SMILES for 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one is O=c1c2cc(-c3ccc4c(c3)sc3ccc(-c5cc6c7ccccc7c(=O)n7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)cc8c(c5)c67)cc34)ccc2c2cccc3c2n1-c1ccccc1N3c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one?
The InChIKey is PTHFEMPXKCGCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H41N3O2S2/c78-73-56-15-5-4-13-51(56)60-39-49(40-61-57-35-45(25-32-63(57)76(73)71(60)61)46-26-33-68-58(36-46)53-14-6-9-20-67(53)80-68)47-27-34-69-59(37-47)54-31-24-48(41-70(54)81-69)44-23-30-52-55-16-10-19-66-72(55)77(74(79)62(52)38-44)65-18-8-7-17-64(65)75(66)50-28-21-43(22-29-50)42-11-2-1-3-12-42/h1-41H.
What are the key properties of 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one?
17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one has a molecular weight of 1068.30 g/mol, XLogP of 19.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-8-(4-phenylphenyl)-1,8-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-20-one is sourced from PubChem (CID 134447552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).