10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine

C43H28N2OS — CID 164940143

IUPAC10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine
SMILESc1ccc(C2Nc3c(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cccc3-c3c2ccc2sc4ccccc4c32)cc1
InChIInChI=1S/C43H28N2OS/c1-2-11-28(12-3-1)42-33-25-26-39-41(31-13-4-9-20-38(31)47-39)40(33)32-15-10-14-30(43(32)44-42)27-21-23-29(24-22-27)45-34-16-5-7-18-36(34)46-37-19-8-6-17-35(37)45/h1-26,42,44H
InChIKeyPNCGLEPTIMFMGY-UHFFFAOYSA-N
MW620.78 g/mol
LogP12.48
Rot. Bonds3

About 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine

10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine (PubChem CID 164940143) has the molecular formula C43H28N2OS and a molecular weight of 620.78 g/mol. Its IUPAC name is 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine
PubChem CID164940143
Molecular FormulaC43H28N2OS
Molecular Weight620.78 g/mol
Exact Mass620.19
IUPAC Name10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine
SMILESc1ccc(C2Nc3c(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cccc3-c3c2ccc2sc4ccccc4c32)cc1
InChIInChI=1S/C43H28N2OS/c1-2-11-28(12-3-1)42-33-25-26-39-41(31-13-4-9-20-38(31)47-39)40(33)32-15-10-14-30(43(32)44-42)27-21-23-29(24-22-27)45-34-16-5-7-18-36(34)46-37-19-8-6-17-35(37)45/h1-26,42,44H
InChIKeyPNCGLEPTIMFMGY-UHFFFAOYSA-N
XLogP12.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine with MolForge

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Related Compounds

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
10,10'-bis(4-dibenzothiophen-1-ylphenyl)-2-phenyl-9,9'-spirobi[acridine]
CID 118465174
10-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine;10-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine;10-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
CID 159234531
10-[4-[4-[2-dibenzothiophen-2-yl-10-(4-phenylphenyl)spiro[acridine-9,4'-cyclohexane]-1'-yl]phenyl]phenyl]phenoxazine
CID 134440418
10-(4-dibenzothiophen-2-ylphenyl)-3,7-dimethylphenoxazine;10-(4-dibenzothiophen-2-ylphenyl)-3,7-diphenylphenoxazine;10-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-methyl-7-phenylphenoxazine;10-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(4-phenylphenyl)phenoxazine
CID 160540882
3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one
CID 121420443
10-dibenzothiophen-3-yl-N-(3-phenylphenyl)-N-(4-phenylphenyl)phenoxazin-3-amine
CID 164811783
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine
CID 145413607
21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 164756759
11-[4-(3-dibenzothiophen-1-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 164795265
1-phenyldibenzothiophene;hydrobromide
CID 174679709

Frequently Asked Questions

What is the IUPAC name of 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine?
The IUPAC name of 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine (CID 164940143) is 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine.
What is the SMILES notation for 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine?
The canonical SMILES for 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine is c1ccc(C2Nc3c(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cccc3-c3c2ccc2sc4ccccc4c32)cc1.
What is the InChIKey of 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine?
The InChIKey is PNCGLEPTIMFMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2OS/c1-2-11-28(12-3-1)42-33-25-26-39-41(31-13-4-9-20-38(31)47-39)40(33)32-15-10-14-30(43(32)44-42)27-21-23-29(24-22-27)45-34-16-5-7-18-36(34)46-37-19-8-6-17-35(37)45/h1-26,42,44H.
What are the key properties of 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine?
10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine has a molecular weight of 620.78 g/mol, XLogP of 12.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-17-yl)phenyl]phenoxazine is sourced from PubChem (CID 164940143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).