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

C65H48N4O2 — CID 153299392

IUPAC8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(C)(C)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1
InChIInChI=1S/C65H48N4O2/c1-5-7-37-70-53-31-19-43-39-51(21-17-45(43)41-53)64(55-13-9-33-66-59(55)60-56(64)14-10-34-67-60)49-27-23-47(24-28-49)63(3,4)48-25-29-50(30-26-48)65(57-15-11-35-68-61(57)62-58(65)16-12-36-69-62)52-22-18-46-42-54(71-38-8-6-2)32-20-44(46)40-52/h9-36,39-42H,37-38H2,1-4H3
InChIKeyDUZRXMWIHABXKE-UHFFFAOYSA-N
MW917.12 g/mol
LogP13.43
Rot. Bonds10

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

8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 153299392) has the molecular formula C65H48N4O2 and a molecular weight of 917.12 g/mol. Its IUPAC name is 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID153299392
Molecular FormulaC65H48N4O2
Molecular Weight917.12 g/mol
Exact Mass916.38
IUPAC Name8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(C)(C)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1
InChIInChI=1S/C65H48N4O2/c1-5-7-37-70-53-31-19-43-39-51(21-17-45(43)41-53)64(55-13-9-33-66-59(55)60-56(64)14-10-34-67-60)49-27-23-47(24-28-49)63(3,4)48-25-29-50(30-26-48)65(57-15-11-35-68-61(57)62-58(65)16-12-36-69-62)52-22-18-46-42-54(71-38-8-6-2)32-20-44(46)40-52/h9-36,39-42H,37-38H2,1-4H3
InChIKeyDUZRXMWIHABXKE-UHFFFAOYSA-N
XLogP13.43
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.12
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-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

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(3-fluorophenyl)-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracene;8,13-bis(6-methoxynaphthalen-2-yl)-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracene;8-(3-methylphenyl)-5-naphthalen-2-yl-6,10-diphenyl-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracene;2-[5-naphthalen-2-yl-6,10-diphenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine
CID 159260804
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;3-[5-naphthalen-2-yl-6,11-diphenyl-8-(1-phenylindol-3-yl)benzo[a]tetracen-13-yl]-1-phenylindole;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 160087852
1-[3-[3,5-Bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-2-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorobenzene-6-id-1-yl]-5-(4-methoxyphenyl)isoquinoline;tris(iridium)
CID 160696562
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
8-(4-Methoxy-2-phenylphenyl)-3-[8-(4-methoxy-2-phenylphenyl)isoquinolin-3-yl]isoquinoline
CID 91259614
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-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine
CID 102250625
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

Frequently Asked Questions

What is the IUPAC name of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 153299392) is 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-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-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC#CCOc1ccc2cc(C3(c4ccc(C(C)(C)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1.
What is the InChIKey of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is DUZRXMWIHABXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48N4O2/c1-5-7-37-70-53-31-19-43-39-51(21-17-45(43)41-53)64(55-13-9-33-66-59(55)60-56(64)14-10-34-67-60)49-27-23-47(24-28-49)63(3,4)48-25-29-50(30-26-48)65(57-15-11-35-68-61(57)62-58(65)16-12-36-69-62)52-22-18-46-42-54(71-38-8-6-2)32-20-44(46)40-52/h9-36,39-42H,37-38H2,1-4H3.
What are the key properties of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 917.12 g/mol, XLogP of 13.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[2-[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]propan-2-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 153299392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).