2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline

C58H40N4 — CID 118204231

IUPAC2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline
SMILES[H]/N=C(\c1ccc(-c2ccc3ccccc3c2)cc1)c1ccccc1NCc1ccc(-n2c3ccccc3c3cc4c5c6ccccc6ccc5n(-c5ccccc5)c4cc32)cc1
InChIInChI=1S/C58H40N4/c59-58(42-27-24-40(25-28-42)44-29-26-39-12-4-5-14-43(39)34-44)49-19-8-10-20-52(49)60-37-38-22-31-46(32-23-38)61-53-21-11-9-18-48(53)50-35-51-56(36-55(50)61)62(45-15-2-1-3-16-45)54-33-30-41-13-6-7-17-47(41)57(51)54/h1-36,59-60H,37H2/b59-58+
InChIKeyYQEDOIWVGRHSQK-NTDNRIHLSA-N
MW792.99 g/mol
LogP14.88
Rot. Bonds8

About 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline

2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline (PubChem CID 118204231) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline
PubChem CID118204231
Molecular FormulaC58H40N4
Molecular Weight792.99 g/mol
Exact Mass792.33
IUPAC Name2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline
SMILES[H]/N=C(\c1ccc(-c2ccc3ccccc3c2)cc1)c1ccccc1NCc1ccc(-n2c3ccccc3c3cc4c5c6ccccc6ccc5n(-c5ccccc5)c4cc32)cc1
InChIInChI=1S/C58H40N4/c59-58(42-27-24-40(25-28-42)44-29-26-39-12-4-5-14-43(39)34-44)49-19-8-10-20-52(49)60-37-38-22-31-46(32-23-38)61-53-21-11-9-18-48(53)50-35-51-56(36-55(50)61)62(45-15-2-1-3-16-45)54-33-30-41-13-6-7-17-47(41)57(51)54/h1-36,59-60H,37H2/b59-58+
InChIKeyYQEDOIWVGRHSQK-NTDNRIHLSA-N
XLogP14.88
TPSA45.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 514.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline with MolForge

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Related Compounds

16-naphthalen-2-yl-12-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147057868
12-phenyl-16-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 154589180
N-(4-naphthalen-2-ylphenyl)-N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)aniline
CID 139500549
3-[4-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]-9-phenylcarbazole;7-naphthalen-1-yl-10-(9-naphthalen-2-ylcarbazol-2-yl)benzo[c]carbazole;9-naphthalen-1-yl-2-(9-naphthalen-2-ylcarbazol-3-yl)carbazole
CID 157495680
5-naphthalen-1-yl-7-(4-naphthalen-2-ylphenyl)indolo[2,3-b]carbazole
CID 170929713
3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118231204
16-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 138654293
2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline
CID 121291545
16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 159700434
N-[2-(9-phenylcarbazole-2-carboximidoyl)phenyl]benzo[a]carbazol-11-amine
CID 145387163
10-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-7-phenylbenzo[c]carbazole
CID 58511518
16-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 138654339

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline?
The IUPAC name of 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline (CID 118204231) is 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline.
What is the SMILES notation for 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline?
The canonical SMILES for 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline is [H]/N=C(\c1ccc(-c2ccc3ccccc3c2)cc1)c1ccccc1NCc1ccc(-n2c3ccccc3c3cc4c5c6ccccc6ccc5n(-c5ccccc5)c4cc32)cc1.
What is the InChIKey of 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline?
The InChIKey is YQEDOIWVGRHSQK-NTDNRIHLSA-N. The full InChI is InChI=1S/C58H40N4/c59-58(42-27-24-40(25-28-42)44-29-26-39-12-4-5-14-43(39)34-44)49-19-8-10-20-52(49)60-37-38-22-31-46(32-23-38)61-53-21-11-9-18-48(53)50-35-51-56(36-55(50)61)62(45-15-2-1-3-16-45)54-33-30-41-13-6-7-17-47(41)57(51)54/h1-36,59-60H,37H2/b59-58+.
What are the key properties of 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline?
2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline has a molecular weight of 792.99 g/mol, XLogP of 14.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline is sourced from PubChem (CID 118204231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).