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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one

C74H41N3O2S2+2 — CID 123566543

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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
SMILESO=C1c2cc(-c3ccc4c(c3)sc3ccc(-c5cc6c7ccccc7c(=O)n7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)cc8c(c5)c67)cc34)ccc2-c2cccc3c2[n+]1c1ccccc1[n+]3-c1ccc(-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/q+2
InChIKeyWHDWGAQZHOZIOU-UHFFFAOYSA-N
MW1068.30 g/mol
LogP18.14
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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one (PubChem CID 123566543) has the molecular formula C74H41N3O2S2+2 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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
PubChem CID123566543
Molecular FormulaC74H41N3O2S2+2
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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
SMILESO=C1c2cc(-c3ccc4c(c3)sc3ccc(-c5cc6c7ccccc7c(=O)n7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)cc8c(c5)c67)cc34)ccc2-c2cccc3c2[n+]1c1ccccc1[n+]3-c1ccc(-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/q+2
InChIKeyWHDWGAQZHOZIOU-UHFFFAOYSA-N
XLogP18.14
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.30
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one with MolForge

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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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one (CID 123566543) 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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one is O=C1c2cc(-c3ccc4c(c3)sc3ccc(-c5cc6c7ccccc7c(=O)n7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)cc8c(c5)c67)cc34)ccc2-c2cccc3c2[n+]1c1ccccc1[n+]3-c1ccc(-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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one?
The InChIKey is WHDWGAQZHOZIOU-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/q+2.
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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one has a molecular weight of 1068.30 g/mol, XLogP of 18.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one is sourced from PubChem (CID 123566543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).