4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline

C60H44N4 — CID 59182338

IUPAC4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline
SMILESCN1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2cc3c(c4cccc1c24)c1ccc(-c2ccc(N(c4ccccc4)c4ccccc4)cc2)cc1n3C
InChIInChI=1S/C60H44N4/c1-61-55-25-15-24-53-59-52-37-31-44(42-28-34-50(35-29-42)64(47-20-11-5-12-21-47)48-22-13-6-14-23-48)39-57(52)62(2)58(59)40-54(60(53)55)51-36-30-43(38-56(51)61)41-26-32-49(33-27-41)63(45-16-7-3-8-17-45)46-18-9-4-10-19-46/h3-40H,1-2H3
InChIKeyHENUUTQKESYHGX-UHFFFAOYSA-N
MW821.04 g/mol
LogP16.51
Rot. Bonds8

About 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline

4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline (PubChem CID 59182338) has the molecular formula C60H44N4 and a molecular weight of 821.04 g/mol. Its IUPAC name is 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline
PubChem CID59182338
Molecular FormulaC60H44N4
Molecular Weight821.04 g/mol
Exact Mass820.36
IUPAC Name4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline
SMILESCN1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2cc3c(c4cccc1c24)c1ccc(-c2ccc(N(c4ccccc4)c4ccccc4)cc2)cc1n3C
InChIInChI=1S/C60H44N4/c1-61-55-25-15-24-53-59-52-37-31-44(42-28-34-50(35-29-42)64(47-20-11-5-12-21-47)48-22-13-6-14-23-48)39-57(52)62(2)58(59)40-54(60(53)55)51-36-30-43(38-56(51)61)41-26-32-49(33-27-41)63(45-16-7-3-8-17-45)46-18-9-4-10-19-46/h3-40H,1-2H3
InChIKeyHENUUTQKESYHGX-UHFFFAOYSA-N
XLogP16.51
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182753
8,21-dimethyl-5-N,18-N-dinaphthalen-1-yl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182269
8,21-dimethyl-5,18-bis(2-phenylnaphthalen-1-yl)-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene
CID 59181645
4-(7-methylbenzo[g]carbazol-9-yl)-N,N-diphenylaniline
CID 126631165
N-[4-(7-methylbenzo[g]carbazol-9-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 126631425
N-[4-(5-methylbenzo[b]carbazol-3-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 126631424
3-phenyl-N-[4-[4-[2-(2-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155037985
9-methyl-2-N,2-N,7-N,7-N-tetraphenylcarbazole-2,7-diamine
CID 121465213
N-[4-(9-methylcarbazol-2-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-4-amine
CID 177077786
N-[4-[4-[2-(2,7-diphenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155037754
4-phenyl-N-[4-[4-[2-(2-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 155037999
N-(4-carbazol-9-ylphenyl)-4-(9-methylcarbazol-3-yl)-N-phenylaniline
CID 59501739

Frequently Asked Questions

What is the IUPAC name of 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline (CID 59182338) is 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline is CN1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2cc3c(c4cccc1c24)c1ccc(-c2ccc(N(c4ccccc4)c4ccccc4)cc2)cc1n3C.
What is the InChIKey of 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline?
The InChIKey is HENUUTQKESYHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N4/c1-61-55-25-15-24-53-59-52-37-31-44(42-28-34-50(35-29-42)64(47-20-11-5-12-21-47)48-22-13-6-14-23-48)39-57(52)62(2)58(59)40-54(60(53)55)51-36-30-43(38-56(51)61)41-26-32-49(33-27-41)63(45-16-7-3-8-17-45)46-18-9-4-10-19-46/h3-40H,1-2H3.
What are the key properties of 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline?
4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline has a molecular weight of 821.04 g/mol, XLogP of 16.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline is sourced from PubChem (CID 59182338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).