3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline

C46H29ClN2S — CID 134275304

IUPAC3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline
SMILESClc1cc(-c2cc3c4c5ccccc5ccc4n(-c4ccccc4)c3c3c2sc2ccccc23)cc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C46H29ClN2S/c47-32-26-31(27-36(28-32)48(33-15-4-1-5-16-33)34-17-6-2-7-18-34)39-29-40-43-37-21-11-10-14-30(37)24-25-41(43)49(35-19-8-3-9-20-35)45(40)44-38-22-12-13-23-42(38)50-46(39)44/h1-29H
InChIKeyXCDGZBSHOGTDPY-UHFFFAOYSA-N
MW677.27 g/mol
LogP14.10
Rot. Bonds5

About 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline

3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline (PubChem CID 134275304) has the molecular formula C46H29ClN2S and a molecular weight of 677.27 g/mol. Its IUPAC name is 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline.

Molecular Properties

Compound Name3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline
PubChem CID134275304
Molecular FormulaC46H29ClN2S
Molecular Weight677.27 g/mol
Exact Mass676.17
IUPAC Name3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline
SMILESClc1cc(-c2cc3c4c5ccccc5ccc4n(-c4ccccc4)c3c3c2sc2ccccc23)cc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C46H29ClN2S/c47-32-26-31(27-36(28-32)48(33-15-4-1-5-16-33)34-17-6-2-7-18-34)39-29-40-43-37-21-11-10-14-30(37)24-25-41(43)49(35-19-8-3-9-20-35)45(40)44-38-22-12-13-23-42(38)50-46(39)44/h1-29H
InChIKeyXCDGZBSHOGTDPY-UHFFFAOYSA-N
XLogP14.10
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.27
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline with MolForge

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Related Compounds

N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 134275222
3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161338244
3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 134275273
3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134275264
N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline
CID 161387848
3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
CID 142290551
3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline
CID 134275303
3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 162465014
N-naphthalen-1-yl-N,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578629
N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-1-amine
CID 170042316
N,N-diphenyl-3-(7-phenylbenzo[c]carbazol-11-yl)-5-(9-phenylcarbazol-1-yl)aniline
CID 144861485
9,9-diphenyl-N-[3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 135225112

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline?
The IUPAC name of 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline (CID 134275304) is 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline.
What is the SMILES notation for 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline?
The canonical SMILES for 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline is Clc1cc(-c2cc3c4c5ccccc5ccc4n(-c4ccccc4)c3c3c2sc2ccccc23)cc(N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline?
The InChIKey is XCDGZBSHOGTDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29ClN2S/c47-32-26-31(27-36(28-32)48(33-15-4-1-5-16-33)34-17-6-2-7-18-34)39-29-40-43-37-21-11-10-14-30(37)24-25-41(43)49(35-19-8-3-9-20-35)45(40)44-38-22-12-13-23-42(38)50-46(39)44/h1-29H.
What are the key properties of 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline?
3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline has a molecular weight of 677.27 g/mol, XLogP of 14.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline is sourced from PubChem (CID 134275304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).