6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one

C37H23NO2S — CID 164758658

IUPAC6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
SMILESO=c1c2ccccc2oc2cc3sc4ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc4c3cc12
InChIInChI=1S/C37H23NO2S/c39-37-28-16-8-10-18-33(28)40-34-23-36-30(22-31(34)37)29-21-26(19-20-35(29)41-36)38(25-13-5-2-6-14-25)32-17-9-7-15-27(32)24-11-3-1-4-12-24/h1-23H
InChIKeyAJBJLYABGBVEGO-UHFFFAOYSA-N
MW545.66 g/mol
LogP10.45
Rot. Bonds4

About 6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one

6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one (PubChem CID 164758658) has the molecular formula C37H23NO2S and a molecular weight of 545.66 g/mol. Its IUPAC name is 6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one.

Molecular Properties

Compound Name6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
PubChem CID164758658
Molecular FormulaC37H23NO2S
Molecular Weight545.66 g/mol
Exact Mass545.14
IUPAC Name6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
SMILESO=c1c2ccccc2oc2cc3sc4ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc4c3cc12
InChIInChI=1S/C37H23NO2S/c39-37-28-16-8-10-18-33(28)40-34-23-36-30(22-31(34)37)29-21-26(19-20-35(29)41-36)38(25-13-5-2-6-14-25)32-17-9-7-15-27(32)24-11-3-1-4-12-24/h1-23H
InChIKeyAJBJLYABGBVEGO-UHFFFAOYSA-N
XLogP10.45
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-dibenzothiophen-2-yl-N-phenyl-8-[4-[2-(N-phenylanilino)phenyl]phenyl]dibenzofuran-3-amine
CID 155172831
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzofuran-3-amine
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N-(3-dibenzothiophen-2-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155186779
5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-dibenzothiophen-2-yl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 158660183
2-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 146574016
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-6-phenyldibenzofuran-4-amine
CID 167396373
N-(2-dibenzofuran-3-yl-3-phenylphenyl)-N-phenyldibenzothiophen-3-amine
CID 167293286
N-dibenzothiophen-2-yl-N-[2-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-4-amine
CID 163977940
7-N-dibenzofuran-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N-(4-naphthalen-1-ylphenyl)-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 167608369
N-(4-dibenzothiophen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-2-amine
CID 172503042
N-(2-dibenzothiophen-1-yl-3-phenylphenyl)-N-phenyldibenzofuran-3-amine
CID 167293358
N-[4-[4-(N-dibenzothiophen-2-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 161374051

Frequently Asked Questions

What is the IUPAC name of 6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?
The IUPAC name of 6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one (CID 164758658) is 6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one.
What is the SMILES notation for 6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?
The canonical SMILES for 6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one is O=c1c2ccccc2oc2cc3sc4ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc4c3cc12.
What is the InChIKey of 6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?
The InChIKey is AJBJLYABGBVEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23NO2S/c39-37-28-16-8-10-18-33(28)40-34-23-36-30(22-31(34)37)29-21-26(19-20-35(29)41-36)38(25-13-5-2-6-14-25)32-17-9-7-15-27(32)24-11-3-1-4-12-24/h1-23H.
What are the key properties of 6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?
6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one has a molecular weight of 545.66 g/mol, XLogP of 10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one is sourced from PubChem (CID 164758658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).