5,10-bis(6-phenyldibenzothiophen-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

C55H31NOS2 — CID 154593104

IUPAC5,10-bis(6-phenyldibenzothiophen-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
SMILESO=c1c2ccccc2c2cc(-c3ccc4sc5c(-c6ccccc6)cccc5c4c3)cc3c4cc(-c5ccc6sc7c(-c8ccccc8)cccc7c6c5)ccc4n1c23
InChIInChI=1S/C55H31NOS2/c57-55-43-16-8-7-15-40(43)47-30-37(36-23-26-51-46(29-36)42-20-10-18-39(54(42)59-51)33-13-5-2-6-14-33)31-48-44-27-34(21-24-49(44)56(55)52(47)48)35-22-25-50-45(28-35)41-19-9-17-38(53(41)58-50)32-11-3-1-4-12-32/h1-31H
InChIKeyVOZWRHODACTUPK-UHFFFAOYSA-N
MW785.99 g/mol
LogP15.60
Rot. Bonds4

About 5,10-bis(6-phenyldibenzothiophen-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

5,10-bis(6-phenyldibenzothiophen-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 (PubChem CID 154593104) has the molecular formula C55H31NOS2 and a molecular weight of 785.99 g/mol. Its IUPAC name is 5,10-bis(6-phenyldibenzothiophen-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.

Molecular Properties

Compound Name5,10-bis(6-phenyldibenzothiophen-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
PubChem CID154593104
Molecular FormulaC55H31NOS2
Molecular Weight785.99 g/mol
Exact Mass785.18
IUPAC Name5,10-bis(6-phenyldibenzothiophen-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
SMILESO=c1c2ccccc2c2cc(-c3ccc4sc5c(-c6ccccc6)cccc5c4c3)cc3c4cc(-c5ccc6sc7c(-c8ccccc8)cccc7c6c5)ccc4n1c23
InChIInChI=1S/C55H31NOS2/c57-55-43-16-8-7-15-40(43)47-30-37(36-23-26-51-46(29-36)42-20-10-18-39(54(42)59-51)33-13-5-2-6-14-33)31-48-44-27-34(21-24-49(44)56(55)52(47)48)35-22-25-50-45(28-35)41-19-9-17-38(53(41)58-50)32-11-3-1-4-12-32/h1-31H
InChIKeyVOZWRHODACTUPK-UHFFFAOYSA-N
XLogP15.60
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.99
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,10-bis(6-phenyldibenzothiophen-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 with MolForge

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Related Compounds

9-phenyl-3-[3-(8-phenyldibenzothiophen-4-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492215
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
10-(3-triphenylen-2-ylphenyl)-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 142451987
5-[2-[4-(9-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaen-16-yl)phenyl]-6-phenyl-4-pyridinyl]-10-(2,6-diphenyl-4-pyridinyl)-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 139524754
5,10-bis(3-carbazol-9-ylphenyl)-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 154593080
5-(3,5-diphenylphenyl)-10-(2,6-diphenyl-4-pyridinyl)-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 139524665
10,15-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-19-one
CID 146620445
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159577303
24-(3-dibenzothiophen-4-ylphenyl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574824
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
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7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068572
20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
CID 146180261

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(6-phenyldibenzothiophen-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?
The IUPAC name of 5,10-bis(6-phenyldibenzothiophen-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 154593104) is 5,10-bis(6-phenyldibenzothiophen-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.
What is the SMILES notation for 5,10-bis(6-phenyldibenzothiophen-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?
The canonical SMILES for 5,10-bis(6-phenyldibenzothiophen-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 is O=c1c2ccccc2c2cc(-c3ccc4sc5c(-c6ccccc6)cccc5c4c3)cc3c4cc(-c5ccc6sc7c(-c8ccccc8)cccc7c6c5)ccc4n1c23.
What is the InChIKey of 5,10-bis(6-phenyldibenzothiophen-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?
The InChIKey is VOZWRHODACTUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31NOS2/c57-55-43-16-8-7-15-40(43)47-30-37(36-23-26-51-46(29-36)42-20-10-18-39(54(42)59-51)33-13-5-2-6-14-33)31-48-44-27-34(21-24-49(44)56(55)52(47)48)35-22-25-50-45(28-35)41-19-9-17-38(53(41)58-50)32-11-3-1-4-12-32/h1-31H.
What are the key properties of 5,10-bis(6-phenyldibenzothiophen-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?
5,10-bis(6-phenyldibenzothiophen-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 has a molecular weight of 785.99 g/mol, XLogP of 15.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(6-phenyldibenzothiophen-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 is sourced from PubChem (CID 154593104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).