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

C36H21NO2S — CID 165019867

IUPAC10-[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
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cccc3c2oc2c3ccc3sc4ccccc4c32)cc1
InChIInChI=1S/C36H21NO2S/c1-6-15-32-27(8-1)34-33(40-32)21-20-26-25-10-7-9-24(35(25)39-36(26)34)22-16-18-23(19-17-22)37-28-11-2-4-13-30(28)38-31-14-5-3-12-29(31)37/h1-21H
InChIKeyNODZQOBJEPWGPF-UHFFFAOYSA-N
MW531.64 g/mol
LogP11.20
Rot. Bonds2

About 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

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 (PubChem CID 165019867) has the molecular formula C36H21NO2S and a molecular weight of 531.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID165019867
Molecular FormulaC36H21NO2S
Molecular Weight531.64 g/mol
Exact Mass531.13
IUPAC Name10-[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
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cccc3c2oc2c3ccc3sc4ccccc4c32)cc1
InChIInChI=1S/C36H21NO2S/c1-6-15-32-27(8-1)34-33(40-32)21-20-26-25-10-7-9-24(35(25)39-36(26)34)22-16-18-23(19-17-22)37-28-11-2-4-13-30(28)38-31-14-5-3-12-29(31)37/h1-21H
InChIKeyNODZQOBJEPWGPF-UHFFFAOYSA-N
XLogP11.20
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-[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
10-phenyl-2,8-bis(6-phenyldibenzofuran-4-yl)phenoxazine
CID 126612218
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
N-(2-phenylphenyl)-N-(4-phenylphenyl)-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-amine
CID 165017438
5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine
CID 158939711
N-(4-naphthalen-1-ylphenyl)-N-[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]dibenzofuran-3-amine
CID 164989809
N-(4-naphthalen-1-ylphenyl)-6-(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)-N-(4-phenylphenyl)naphthalen-2-amine
CID 164959536
N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline
CID 170040489
24-(2,6-diphenylphenyl)-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 155623191
16-[4-(10-dibenzofuran-4-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cccc3c2oc2c3ccc3sc4ccccc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is NODZQOBJEPWGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NO2S/c1-6-15-32-27(8-1)34-33(40-32)21-20-26-25-10-7-9-24(35(25)39-36(26)34)22-16-18-23(19-17-22)37-28-11-2-4-13-30(28)38-31-14-5-3-12-29(31)37/h1-21H.
What are the key properties of 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?
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 has a molecular weight of 531.64 g/mol, XLogP of 11.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165019867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).