10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine

C36H21NO3 — CID 165060457

IUPAC10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine
SMILESc1cc(-c2cccc3c2oc2c3ccc3oc4ccccc4c32)cc(N2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C36H21NO3/c1-4-16-30-27(11-1)34-33(38-30)20-19-26-25-13-8-12-24(35(25)40-36(26)34)22-9-7-10-23(21-22)37-28-14-2-5-17-31(28)39-32-18-6-3-15-29(32)37/h1-21H
InChIKeySGOIDLVHLSSGJL-UHFFFAOYSA-N
MW515.57 g/mol
LogP10.73
Rot. Bonds2

About 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine

10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine (PubChem CID 165060457) has the molecular formula C36H21NO3 and a molecular weight of 515.57 g/mol. Its IUPAC name is 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine
PubChem CID165060457
Molecular FormulaC36H21NO3
Molecular Weight515.57 g/mol
Exact Mass515.15
IUPAC Name10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine
SMILESc1cc(-c2cccc3c2oc2c3ccc3oc4ccccc4c32)cc(N2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C36H21NO3/c1-4-16-30-27(11-1)34-33(38-30)20-19-26-25-13-8-12-24(35(25)40-36(26)34)22-9-7-10-23(21-22)37-28-14-2-5-17-31(28)39-32-18-6-3-15-29(32)37/h1-21H
InChIKeySGOIDLVHLSSGJL-UHFFFAOYSA-N
XLogP10.73
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine with MolForge

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Related Compounds

10-[3-[2,8-dimethyl-6-(3-phenoxazin-10-ylphenyl)dibenzofuran-4-yl]phenyl]phenoxazine
CID 139312041
10-phenyl-2,8-bis(6-phenyldibenzofuran-4-yl)phenoxazine
CID 126612218
N-dibenzofuran-3-yl-N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]dibenzofuran-3-amine
CID 164980239
10-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine
CID 165019867
10-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-5-pyridin-4-ylphenyl]phenoxazine
CID 154950145
10-[3-carbazol-9-yl-5-(2-dibenzofuran-4-ylphenyl)phenyl]phenoxazine
CID 155120100
7-[3-(3,5-diphenylphenyl)phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 162495178
9-[3-[11-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole
CID 177104019
8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171740521
3-phenyl-6-(6-phenyldibenzofuran-4-yl)pyrrolo[2,3-c]carbazole;10-[3-(3-phenylpyrrolo[2,3-c]carbazol-6-yl)phenyl]phenoxazine
CID 159199843
11-[14-(3-dibenzofuran-4-ylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 122659783
6-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 135208580

Frequently Asked Questions

What is the IUPAC name of 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine?
The IUPAC name of 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine (CID 165060457) is 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine.
What is the SMILES notation for 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine?
The canonical SMILES for 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine is c1cc(-c2cccc3c2oc2c3ccc3oc4ccccc4c32)cc(N2c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine?
The InChIKey is SGOIDLVHLSSGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NO3/c1-4-16-30-27(11-1)34-33(38-30)20-19-26-25-13-8-12-24(35(25)40-36(26)34)22-9-7-10-23(21-22)37-28-14-2-5-17-31(28)39-32-18-6-3-15-29(32)37/h1-21H.
What are the key properties of 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine?
10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine has a molecular weight of 515.57 g/mol, XLogP of 10.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine is sourced from PubChem (CID 165060457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).