10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C36H21NOS — CID 126605227

IUPAC10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1cc(-c2cc3c4c(c2)c2ccccc2n4-c2ccccc2O3)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C36H21NOS/c1-3-15-30-26(11-1)29-20-24(21-33-35(29)37(30)31-16-4-5-17-32(31)38-33)22-9-7-10-23(19-22)25-13-8-14-28-27-12-2-6-18-34(27)39-36(25)28/h1-21H
InChIKeyPHPDEEVMFKZUHE-UHFFFAOYSA-N
MW515.64 g/mol
LogP10.59
Rot. Bonds2

About 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 126605227) has the molecular formula C36H21NOS and a molecular weight of 515.64 g/mol. Its IUPAC name is 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID126605227
Molecular FormulaC36H21NOS
Molecular Weight515.64 g/mol
Exact Mass515.13
IUPAC Name10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1cc(-c2cc3c4c(c2)c2ccccc2n4-c2ccccc2O3)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C36H21NOS/c1-3-15-30-26(11-1)29-20-24(21-33-35(29)37(30)31-16-4-5-17-32(31)38-33)22-9-7-10-23(19-22)25-13-8-14-28-27-12-2-6-18-34(27)39-36(25)28/h1-21H
InChIKeyPHPDEEVMFKZUHE-UHFFFAOYSA-N
XLogP10.59
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

10-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 164795662
9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole
CID 67121574
18-dibenzothiophen-4-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene
CID 153304627
9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]carbazole;9-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]carbazole;9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole;9-[3-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158652173
N-(4-dibenzothiophen-4-ylphenyl)-3-naphthalen-2-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]aniline
CID 174284317
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine
CID 174283722
9-(8-dibenzothiophen-1-yldibenzothiophen-4-yl)carbazole;9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)carbazole;9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)carbazole;9-(8-dibenzothiophen-4-yldibenzothiophen-4-yl)carbazole
CID 162055088
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
9-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]carbazole
CID 169011326
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670

Frequently Asked Questions

What is the IUPAC name of 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 126605227) is 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is c1cc(-c2cc3c4c(c2)c2ccccc2n4-c2ccccc2O3)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is PHPDEEVMFKZUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NOS/c1-3-15-30-26(11-1)29-20-24(21-33-35(29)37(30)31-16-4-5-17-32(31)38-33)22-9-7-10-23(19-22)25-13-8-14-28-27-12-2-6-18-34(27)39-36(25)28/h1-21H.
What are the key properties of 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 515.64 g/mol, XLogP of 10.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 126605227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).