4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline

C93H63N7O3 — CID 153299384

IUPAC4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline
SMILESCC#CCOc1ccc2cc(C3(c4ccc(N(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1
InChIInChI=1S/C93H63N7O3/c1-4-7-52-101-76-43-25-61-55-70(28-22-64(61)58-76)91(79-16-10-46-94-85(79)86-80(91)17-11-47-95-86)67-31-37-73(38-32-67)100(74-39-33-68(34-40-74)92(81-18-12-48-96-87(81)88-82(92)19-13-49-97-88)71-29-23-65-59-77(102-53-8-5-2)44-26-62(65)56-71)75-41-35-69(36-42-75)93(83-20-14-50-98-89(83)90-84(93)21-15-51-99-90)72-30-24-66-60-78(103-54-9-6-3)45-27-63(66)57-72/h10-51,55-60H,52-54H2,1-3H3
InChIKeyISHVKBKACUTPFP-UHFFFAOYSA-N
MW1326.57 g/mol
LogP19.28
Rot. Bonds15

About 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline

4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline (PubChem CID 153299384) has the molecular formula C93H63N7O3 and a molecular weight of 1326.57 g/mol. Its IUPAC name is 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline
PubChem CID153299384
Molecular FormulaC93H63N7O3
Molecular Weight1326.57 g/mol
Exact Mass1325.50
IUPAC Name4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline
SMILESCC#CCOc1ccc2cc(C3(c4ccc(N(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1
InChIInChI=1S/C93H63N7O3/c1-4-7-52-101-76-43-25-61-55-70(28-22-64(61)58-76)91(79-16-10-46-94-85(79)86-80(91)17-11-47-95-86)67-31-37-73(38-32-67)100(74-39-33-68(34-40-74)92(81-18-12-48-96-87(81)88-82(92)19-13-49-97-88)71-29-23-65-59-77(102-53-8-5-2)44-26-62(65)56-71)75-41-35-69(36-42-75)93(83-20-14-50-98-89(83)90-84(93)21-15-51-99-90)72-30-24-66-60-78(103-54-9-6-3)45-27-63(66)57-72/h10-51,55-60H,52-54H2,1-3H3
InChIKeyISHVKBKACUTPFP-UHFFFAOYSA-N
XLogP19.28
TPSA108.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.57
LogP ≤ 519.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline with MolForge

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Related Compounds

2',7'-bis(2-methylbutoxy)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-bis(trifluoromethyl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-difluorospiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];tetrakis(iridium);2'-(2-methylbutyl)-7'-pentan-2-ylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]
CID 158071499
2-(3,5-difluoro-2-methylphenyl)-3-ethyl-1-methylpyrazin-1-ium;1,3-dimethyl-2-(3'-methyl-9,9'-spirobi[fluorene]-2'-yl)pyrazin-1-ium;2-(2,4-dimethylphenyl)-3-ethyl-1-methylpyrazin-1-ium;1,3-dimethyl-2-(3,9,9-trimethylfluoren-2-yl)pyrazin-1-ium;3-ethyl-2-(4-fluoro-2-methylphenyl)-1-methylpyrazin-1-ium;3-ethyl-2-(4-methoxy-2-methylphenyl)-1-methylpyrazin-1-ium;3-ethyl-1-methyl-2-(2-methyl-4-phenylphenyl)pyrazin-1-ium;3-ethyl-1-methyl-2-(2-methyl-5-phenylphenyl)pyrazin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyrazin-1-ium;3-ethyl-1-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium;4-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-3-methyl-N-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline;4-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-N,N,3-trimethylaniline
CID 159010418
2-(9,9-dimethylfluoren-3-yl)pyridine;2-[2,4-dimethyl-3-(4-methylphenyl)phenyl]pyridine;2-[3-(2,6-dimethylphenyl)phenyl]pyridine;N,N-dimethyl-4-(3-pyridin-2-ylphenyl)aniline;2-(9H-fluoren-3-yl)pyridine;2-[3-(4-fluorophenyl)phenyl]pyridine;2-[3-(4-isocyanophenyl)phenyl]pyridine;2-[3-(4-methoxyphenyl)phenyl]pyridine;2-[3-(4-methylphenyl)phenyl]pyridine;9-methyl-3-pyridin-2-ylcarbazole;2-[3-[4-(trifluoromethyl)phenyl]phenyl]pyridine;2-[3-(2,4,6-trimethylphenyl)phenyl]pyridine
CID 160655838
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 91224895
5-[4-[3-Ethoxy-4-[2-ethoxy-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-2-pyridin-2-ylpyridine
CID 102299032
5-[4-[3-Dodecoxy-4-[2-dodecoxy-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-2-pyridin-2-ylpyridine
CID 102299035
8-[[1,8,15,22-Tetramethyl-5,11,12,18,19-pentakis(quinolin-8-yloxymethyl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]methoxy]quinoline
CID 134852501
5-[4-[3-Dodecoxy-4-[2-dodecoxy-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-2-pyridin-2-ylpyridine
CID 139175607
bis(5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);tetraiodide
CID 139185718
4-(4-Methoxynaphthalen-1-yl)-2,6-dipyridin-2-ylpyridine
CID 139192534
4',4''''-(5'-(Hexyloxy)-[1,1':3',1''-terphenyl]-4,4''-diyl)di-2,2':6',2''-terpyridine
CID 145926248
2-[3-[2,7-Diethoxy-9-[3-(1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline
CID 57574254

Frequently Asked Questions

What is the IUPAC name of 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline?
The IUPAC name of 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline (CID 153299384) is 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline.
What is the SMILES notation for 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline?
The canonical SMILES for 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline is CC#CCOc1ccc2cc(C3(c4ccc(N(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1.
What is the InChIKey of 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline?
The InChIKey is ISHVKBKACUTPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H63N7O3/c1-4-7-52-101-76-43-25-61-55-70(28-22-64(61)58-76)91(79-16-10-46-94-85(79)86-80(91)17-11-47-95-86)67-31-37-73(38-32-67)100(74-39-33-68(34-40-74)92(81-18-12-48-96-87(81)88-82(92)19-13-49-97-88)71-29-23-65-59-77(102-53-8-5-2)44-26-62(65)56-71)75-41-35-69(36-42-75)93(83-20-14-50-98-89(83)90-84(93)21-15-51-99-90)72-30-24-66-60-78(103-54-9-6-3)45-27-63(66)57-72/h10-51,55-60H,52-54H2,1-3H3.
What are the key properties of 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline?
4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline has a molecular weight of 1326.57 g/mol, XLogP of 19.28, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline is sourced from PubChem (CID 153299384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).