11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine

C70H75NO3 — CID 58926917

IUPAC11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)CCc4cc(C)ccc4N5c4ccc5cc(OC)ccc5c4)cc31)c1cc(C)c(C)cc1-2
InChIInChI=1S/C70H75NO3/c1-8-10-12-14-16-18-34-73-68-44-61-60-38-48(5)49(6)39-63(60)70(65(61)45-69(68)74-35-19-17-15-13-11-9-2)62-37-47(4)20-30-58(62)59-31-26-53(43-64(59)70)50-27-33-67-55(40-50)23-22-54-36-46(3)21-32-66(54)71(67)56-28-24-52-42-57(72-7)29-25-51(52)41-56/h20-21,24-33,36-45H,8-19,22-23,34-35H2,1-7H3
InChIKeyLJNDOHPPVXDTGX-UHFFFAOYSA-N
MW978.37 g/mol
LogP19.14
Rot. Bonds19

About 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine

11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 58926917) has the molecular formula C70H75NO3 and a molecular weight of 978.37 g/mol. Its IUPAC name is 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID58926917
Molecular FormulaC70H75NO3
Molecular Weight978.37 g/mol
Exact Mass977.57
IUPAC Name11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)CCc4cc(C)ccc4N5c4ccc5cc(OC)ccc5c4)cc31)c1cc(C)c(C)cc1-2
InChIInChI=1S/C70H75NO3/c1-8-10-12-14-16-18-34-73-68-44-61-60-38-48(5)49(6)39-63(60)70(65(61)45-69(68)74-35-19-17-15-13-11-9-2)62-37-47(4)20-30-58(62)59-31-26-53(43-64(59)70)50-27-33-67-55(40-50)23-22-54-36-46(3)21-32-66(54)71(67)56-28-24-52-42-57(72-7)29-25-51(52)41-56/h20-21,24-33,36-45H,8-19,22-23,34-35H2,1-7H3
InChIKeyLJNDOHPPVXDTGX-UHFFFAOYSA-N
XLogP19.14
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.37
LogP ≤ 519.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine with MolForge

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Related Compounds

3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine
CID 58274125
4-[2-methyl-7-[7-methyl-10-(4-octoxyphenyl)phenoxazin-3-yl]-9-(4-octoxyphenyl)fluoren-9-yl]phenol
CID 58274115
9-[3-[10-[4-(4-heptylphenyl)phenyl]-7-methylphenoxazin-3-yl]-7-[7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol
CID 59348594
9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene])
CID 160903628
2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol
CID 123632574
9-(4-hexoxyphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene;[4-[9-(4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]phenyl]methanol
CID 123691695
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
2',7'-dimethoxy-2,7-dimethyl-9,9'-spirobi[fluorene]
CID 170925493
1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
CID 160801660
1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;1-(3-decoxyphenyl)-4-methoxy-2,5-dimethylbenzene;1-(4-decoxyphenyl)-4-methoxy-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
CID 160622092
2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene
CID 123681817
3-(4-tert-butylphenyl)-10-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-7-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenoxazine
CID 58556195

Frequently Asked Questions

What is the IUPAC name of 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine (CID 58926917) is 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine is CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)CCc4cc(C)ccc4N5c4ccc5cc(OC)ccc5c4)cc31)c1cc(C)c(C)cc1-2.
What is the InChIKey of 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is LJNDOHPPVXDTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H75NO3/c1-8-10-12-14-16-18-34-73-68-44-61-60-38-48(5)49(6)39-63(60)70(65(61)45-69(68)74-35-19-17-15-13-11-9-2)62-37-47(4)20-30-58(62)59-31-26-53(43-64(59)70)50-27-33-67-55(40-50)23-22-54-36-46(3)21-32-66(54)71(67)56-28-24-52-42-57(72-7)29-25-51(52)41-56/h20-21,24-33,36-45H,8-19,22-23,34-35H2,1-7H3.
What are the key properties of 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine?
11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 978.37 g/mol, XLogP of 19.14, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 58926917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).