4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline

C40H23NOS — CID 165033933

IUPAC4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4sc5ccc6ccc7oc8cccc9c8c7c6c5c4c3-9)cc2)cc1
InChIInChI=1S/C40H23NOS/c1-3-8-26(9-4-1)41(27-10-5-2-6-11-27)28-18-14-24(15-19-28)29-20-23-34-40-36(29)30-12-7-13-31-37(30)38-32(42-31)21-16-25-17-22-33(43-34)39(40)35(25)38/h1-23H
InChIKeyBJIDORFOAYXMDC-UHFFFAOYSA-N
MW565.70 g/mol
LogP12.22
Rot. Bonds4

About 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline

4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline (PubChem CID 165033933) has the molecular formula C40H23NOS and a molecular weight of 565.70 g/mol. Its IUPAC name is 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline
PubChem CID165033933
Molecular FormulaC40H23NOS
Molecular Weight565.70 g/mol
Exact Mass565.15
IUPAC Name4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4sc5ccc6ccc7oc8cccc9c8c7c6c5c4c3-9)cc2)cc1
InChIInChI=1S/C40H23NOS/c1-3-8-26(9-4-1)41(27-10-5-2-6-11-27)28-18-14-24(15-19-28)29-20-23-34-40-36(29)30-12-7-13-31-37(30)38-32(42-31)21-16-25-17-22-33(43-34)39(40)35(25)38/h1-23H
InChIKeyBJIDORFOAYXMDC-UHFFFAOYSA-N
XLogP12.22
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline with MolForge

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Related Compounds

5-dibenzothiophen-2-yl-9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 164958738
4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 122599250
N-[4-(9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-4-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 147306722
N-dibenzofuran-3-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)phenyl]dibenzofuran-3-amine
CID 153300564
N-naphtho[2,1-b][1]benzothiol-10-yl-9-phenanthren-2-yl-N-phenyldibenzofuran-2-amine
CID 172508793
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine
CID 164992674
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 172508784
17,17-dimethyl-20-[2-(2-phenylphenyl)phenyl]-9-oxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene;17,17-dimethyl-12-(3-phenylphenyl)-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene;2-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)-6-phenylpyridine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-phenylnaphthalen-2-amine;2-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)-6-phenylpyridine;21-phenyl-9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene;12-[2-(2-phenylphenyl)phenyl]-9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene;21-[2-(2-phenylphenyl)phenyl]-9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 165061575
N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline
CID 122599277
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508758
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 168807527
6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 162475631

Frequently Asked Questions

What is the IUPAC name of 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline (CID 165033933) is 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4sc5ccc6ccc7oc8cccc9c8c7c6c5c4c3-9)cc2)cc1.
What is the InChIKey of 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline?
The InChIKey is BJIDORFOAYXMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23NOS/c1-3-8-26(9-4-1)41(27-10-5-2-6-11-27)28-18-14-24(15-19-28)29-20-23-34-40-36(29)30-12-7-13-31-37(30)38-32(42-31)21-16-25-17-22-33(43-34)39(40)35(25)38/h1-23H.
What are the key properties of 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline?
4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline has a molecular weight of 565.70 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-21-yl)-N,N-diphenylaniline is sourced from PubChem (CID 165033933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).