4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline

C48H31NOS — CID 164973324

IUPAC4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3ccc(-c4cccc5c4sc4c5ccc5oc6ccccc6c54)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H31NOS/c1-3-10-32(11-4-1)34-18-24-37(25-19-34)49(38-26-20-35(21-27-38)33-12-5-2-6-13-33)39-28-22-36(23-29-39)40-15-9-16-41-42-30-31-45-46(48(42)51-47(40)41)43-14-7-8-17-44(43)50-45/h1-31H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyWIMKMFNWQTUHCB-KJIKOLQBSA-N
MW679.91 g/mol
LogP14.42
Rot. Bonds6

About 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline

4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (PubChem CID 164973324) has the molecular formula C48H31NOS and a molecular weight of 679.91 g/mol. Its IUPAC name is 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

Molecular Properties

Compound Name4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
PubChem CID164973324
Molecular FormulaC48H31NOS
Molecular Weight679.91 g/mol
Exact Mass679.28
IUPAC Name4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3ccc(-c4cccc5c4sc4c5ccc5oc6ccccc6c54)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H31NOS/c1-3-10-32(11-4-1)34-18-24-37(25-19-34)49(38-26-20-35(21-27-38)33-12-5-2-6-13-33)39-28-22-36(23-29-39)40-15-9-16-41-42-30-31-45-46(48(42)51-47(40)41)43-14-7-8-17-44(43)50-45/h1-31H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyWIMKMFNWQTUHCB-KJIKOLQBSA-N
XLogP14.42
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.91
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline with MolForge

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-7-(9-oxa-20-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)phenanthren-2-amine
CID 165064367
N-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167397717
3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 170535174
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine
CID 168804855
2,3,5,6-tetradeuterio-N-(4-dibenzofuran-1-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 171452829
2,3,5,6-tetradeuterio-N-(4-dibenzofuran-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 171451237
N-dibenzofuran-3-yl-N-[4-(9,20-dithiapentacyclo[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 164988844
11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine
CID 177130752
N-(4-dibenzofuran-1-ylphenyl)-6-phenyl-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396723
N,N-bis(4-dibenzofuran-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)aniline
CID 164835607
2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153494890
N-[4-(9-oxa-20-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]-N,9,9-triphenylfluoren-4-amine
CID 164972725

Frequently Asked Questions

What is the IUPAC name of 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?
The IUPAC name of 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (CID 164973324) is 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.
What is the SMILES notation for 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?
The canonical SMILES for 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3ccc(-c4cccc5c4sc4c5ccc5oc6ccccc6c54)cc3)cc2)c([2H])c1[2H].
What is the InChIKey of 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?
The InChIKey is WIMKMFNWQTUHCB-KJIKOLQBSA-N. The full InChI is InChI=1S/C48H31NOS/c1-3-10-32(11-4-1)34-18-24-37(25-19-34)49(38-26-20-35(21-27-38)33-12-5-2-6-13-33)39-28-22-36(23-29-39)40-15-9-16-41-42-30-31-45-46(48(42)51-47(40)41)43-14-7-8-17-44(43)50-45/h1-31H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D.
What are the key properties of 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?
4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline has a molecular weight of 679.91 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-oxa-20-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,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is sourced from PubChem (CID 164973324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).