4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline

C55H42N2S — CID 145314192

IUPAC4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline
SMILESCC1C=CC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4ccccc4c4ccccc[nH]c6c5cccc46)cc3)cc2)=CC1
InChIInChI=1S/C55H42N2S/c1-38-21-23-40(24-22-38)42-27-33-45(34-28-42)57(44-31-25-41(26-32-44)39-12-4-2-5-13-39)46-35-29-43(30-36-46)47-16-10-19-52-51-18-11-17-50-48(14-6-3-9-37-56-54(50)51)49-15-7-8-20-53(49)58-55(47)52/h2-21,23-38,56H,22H2,1H3/b6-3-,37-9-,48-14-
InChIKeyZNTWGPKPIDHYJA-HQOOOIEVSA-N
MW763.02 g/mol
LogP16.16
Rot. Bonds6

About 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline

4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline (PubChem CID 145314192) has the molecular formula C55H42N2S and a molecular weight of 763.02 g/mol. Its IUPAC name is 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline.

Molecular Properties

Compound Name4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline
PubChem CID145314192
Molecular FormulaC55H42N2S
Molecular Weight763.02 g/mol
Exact Mass762.31
IUPAC Name4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline
SMILESCC1C=CC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4ccccc4c4ccccc[nH]c6c5cccc46)cc3)cc2)=CC1
InChIInChI=1S/C55H42N2S/c1-38-21-23-40(24-22-38)42-27-33-45(34-28-42)57(44-31-25-41(26-32-44)39-12-4-2-5-13-39)46-35-29-43(30-36-46)47-16-10-19-52-51-18-11-17-50-48(14-6-3-9-37-56-54(50)51)49-15-7-8-20-53(49)58-55(47)52/h2-21,23-38,56H,22H2,1H3/b6-3-,37-9-,48-14-
InChIKeyZNTWGPKPIDHYJA-HQOOOIEVSA-N
XLogP16.16
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.02
LogP ≤ 516.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline with MolForge

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Related Compounds

2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 166659905
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-4-phenylaniline
CID 164831578
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-(4-dibenzothiophen-4-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 59022100

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline?
The IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline (CID 145314192) is 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline.
What is the SMILES notation for 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline?
The canonical SMILES for 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline is CC1C=CC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4ccccc4c4ccccc[nH]c6c5cccc46)cc3)cc2)=CC1.
What is the InChIKey of 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline?
The InChIKey is ZNTWGPKPIDHYJA-HQOOOIEVSA-N. The full InChI is InChI=1S/C55H42N2S/c1-38-21-23-40(24-22-38)42-27-33-45(34-28-42)57(44-31-25-41(26-32-44)39-12-4-2-5-13-39)46-35-29-43(30-36-46)47-16-10-19-52-51-18-11-17-50-48(14-6-3-9-37-56-54(50)51)49-15-7-8-20-53(49)58-55(47)52/h2-21,23-38,56H,22H2,1H3/b6-3-,37-9-,48-14-.
What are the key properties of 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline?
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline has a molecular weight of 763.02 g/mol, XLogP of 16.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline is sourced from PubChem (CID 145314192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).