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

C94H64N6O3 — CID 153299398

IUPAC8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1
InChIInChI=1S/C94H64N6O3/c1-4-7-52-101-76-43-31-64-55-73(40-28-67(64)58-76)92(79-16-10-46-95-86(79)87-80(92)17-11-47-96-87)70-34-22-61(23-35-70)85(62-24-36-71(37-25-62)93(81-18-12-48-97-88(81)89-82(93)19-13-49-98-89)74-41-29-68-59-77(102-53-8-5-2)44-32-65(68)56-74)63-26-38-72(39-27-63)94(83-20-14-50-99-90(83)91-84(94)21-15-51-100-91)75-42-30-69-60-78(103-54-9-6-3)45-33-66(69)57-75/h10-51,55-60,85H,52-54H2,1-3H3
InChIKeyFVKKLIBFZJXDLQ-UHFFFAOYSA-N
MW1325.58 g/mol
LogP18.99
Rot. Bonds15

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

8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 153299398) has the molecular formula C94H64N6O3 and a molecular weight of 1325.58 g/mol. Its IUPAC name is 8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID153299398
Molecular FormulaC94H64N6O3
Molecular Weight1325.58 g/mol
Exact Mass1324.50
IUPAC Name8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1
InChIInChI=1S/C94H64N6O3/c1-4-7-52-101-76-43-31-64-55-73(40-28-67(64)58-76)92(79-16-10-46-95-86(79)87-80(92)17-11-47-96-87)70-34-22-61(23-35-70)85(62-24-36-71(37-25-62)93(81-18-12-48-97-88(81)89-82(93)19-13-49-98-89)74-41-29-68-59-77(102-53-8-5-2)44-32-65(68)56-74)63-26-38-72(39-27-63)94(83-20-14-50-99-90(83)91-84(94)21-15-51-100-91)75-42-30-69-60-78(103-54-9-6-3)45-33-66(69)57-75/h10-51,55-60,85H,52-54H2,1-3H3
InChIKeyFVKKLIBFZJXDLQ-UHFFFAOYSA-N
XLogP18.99
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001325.58
LogP ≤ 518.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

1-[3-[3,5-Bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol
CID 157059438
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
8,13-Bis(6-methoxynaphthalen-2-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene;8-(3-methylphenyl)-5-naphthalen-2-yl-6,11-diphenyl-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracene;2-[5-naphthalen-2-yl-6,11-diphenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine
CID 160782634
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
4-[4-[[2,7-Ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102201666
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
Spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]
CID 132584562
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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 153299398) is 8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC#CCOc1ccc2cc(C3(c4ccc(C(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 8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is FVKKLIBFZJXDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H64N6O3/c1-4-7-52-101-76-43-31-64-55-73(40-28-67(64)58-76)92(79-16-10-46-95-86(79)87-80(92)17-11-47-96-87)70-34-22-61(23-35-70)85(62-24-36-71(37-25-62)93(81-18-12-48-97-88(81)89-82(93)19-13-49-98-89)74-41-29-68-59-77(102-53-8-5-2)44-32-65(68)56-74)63-26-38-72(39-27-63)94(83-20-14-50-99-90(83)91-84(94)21-15-51-100-91)75-42-30-69-60-78(103-54-9-6-3)45-33-66(69)57-75/h10-51,55-60,85H,52-54H2,1-3H3.
What are the key properties of 8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1325.58 g/mol, XLogP of 18.99, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[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]methyl]phenyl]-8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 153299398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).