4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone

C96H116N8O6 — CID 123932588

IUPAC4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone
SMILESC=c1c(=C)n(C(CC)CCCCCC)c(=O)c2ccc3c(=O)n(C(CC)CCCCCC)c(=C)/c(=C\c4ccc5cc(-c6nc7c8c9c(c%10nc(-c%11ccc%12ccccc%12c%11)[nH]c%10c%10c9c(c7[nH]6)C(=O)N(C(CCCCCC)CCCCCC)C%10=O)C(=O)N(C(CCCCCC)CCCCCC)C8=O)ccc5c4)c3c12
InChIInChI=1S/C96H116N8O6/c1-12-20-26-32-42-70(18-7)101-61(10)60(9)77-74(91(101)105)54-55-75-78(77)76(62(11)102(92(75)106)71(19-8)43-33-27-21-13-2)57-63-48-49-67-59-69(53-51-66(67)56-63)90-99-87-83-79-80-82(94(108)104(96(110)84(80)88(87)100-90)73(46-36-30-24-16-5)47-37-31-25-17-6)86-85(97-89(98-86)68-52-50-64-40-38-39-41-65(64)58-68)81(79)93(107)103(95(83)109)72(44-34-28-22-14-3)45-35-29-23-15-4/h38-41,48-59,70-73H,9-37,42-47H2,1-8H3,(H,97,98)(H,99,100)/b76-57+
InChIKeyCQFSVCCXORDXSM-BNJHILPQSA-N
MW1478.03 g/mol
LogP21.58
Rot. Bonds39

About 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone

4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone (PubChem CID 123932588) has the molecular formula C96H116N8O6 and a molecular weight of 1478.03 g/mol. Its IUPAC name is 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone.

Molecular Properties

Compound Name4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone
PubChem CID123932588
Molecular FormulaC96H116N8O6
Molecular Weight1478.03 g/mol
Exact Mass1476.90
IUPAC Name4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone
SMILESC=c1c(=C)n(C(CC)CCCCCC)c(=O)c2ccc3c(=O)n(C(CC)CCCCCC)c(=C)/c(=C\c4ccc5cc(-c6nc7c8c9c(c%10nc(-c%11ccc%12ccccc%12c%11)[nH]c%10c%10c9c(c7[nH]6)C(=O)N(C(CCCCCC)CCCCCC)C%10=O)C(=O)N(C(CCCCCC)CCCCCC)C8=O)ccc5c4)c3c12
InChIInChI=1S/C96H116N8O6/c1-12-20-26-32-42-70(18-7)101-61(10)60(9)77-74(91(101)105)54-55-75-78(77)76(62(11)102(92(75)106)71(19-8)43-33-27-21-13-2)57-63-48-49-67-59-69(53-51-66(67)56-63)90-99-87-83-79-80-82(94(108)104(96(110)84(80)88(87)100-90)73(46-36-30-24-16-5)47-37-31-25-17-6)86-85(97-89(98-86)68-52-50-64-40-38-39-41-65(64)58-68)81(79)93(107)103(95(83)109)72(44-34-28-22-14-3)45-35-29-23-15-4/h38-41,48-59,70-73H,9-37,42-47H2,1-8H3,(H,97,98)(H,99,100)/b76-57+
InChIKeyCQFSVCCXORDXSM-BNJHILPQSA-N
XLogP21.58
TPSA176.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001478.03
LogP ≤ 521.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-1H-benzimidazole-4-carboxamide
CID 44337674
N-[2-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]acetamide
CID 127052309
2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 155546988
2-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindol-6-yl]phenyl]-1H-benzimidazole-4-carboxamide
CID 170557606
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione
CID 166494619
[1-Cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)-6-quinolyl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 5276201
2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53372102
6-methyl-2-[4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-1H-benzimidazole-4-carboxamide
CID 122182316
2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 155810636
4-[2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177641827
4-[2-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177642087
4-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177643833

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone?
The IUPAC name of 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone (CID 123932588) is 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone.
What is the SMILES notation for 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone?
The canonical SMILES for 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone is C=c1c(=C)n(C(CC)CCCCCC)c(=O)c2ccc3c(=O)n(C(CC)CCCCCC)c(=C)/c(=C\c4ccc5cc(-c6nc7c8c9c(c%10nc(-c%11ccc%12ccccc%12c%11)[nH]c%10c%10c9c(c7[nH]6)C(=O)N(C(CCCCCC)CCCCCC)C%10=O)C(=O)N(C(CCCCCC)CCCCCC)C8=O)ccc5c4)c3c12.
What is the InChIKey of 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone?
The InChIKey is CQFSVCCXORDXSM-BNJHILPQSA-N. The full InChI is InChI=1S/C96H116N8O6/c1-12-20-26-32-42-70(18-7)101-61(10)60(9)77-74(91(101)105)54-55-75-78(77)76(62(11)102(92(75)106)71(19-8)43-33-27-21-13-2)57-63-48-49-67-59-69(53-51-66(67)56-63)90-99-87-83-79-80-82(94(108)104(96(110)84(80)88(87)100-90)73(46-36-30-24-16-5)47-37-31-25-17-6)86-85(97-89(98-86)68-52-50-64-40-38-39-41-65(64)58-68)81(79)93(107)103(95(83)109)72(44-34-28-22-14-3)45-35-29-23-15-4/h38-41,48-59,70-73H,9-37,42-47H2,1-8H3,(H,97,98)(H,99,100)/b76-57+.
What are the key properties of 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone?
4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone has a molecular weight of 1478.03 g/mol, XLogP of 21.58, 39 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-9,19-di(tridecan-7-yl)-14-[6-[(Z)-[2,9,10-trimethylidene-3,8-di(nonan-3-yl)-4,7-dioxo-3,8-phenanthrolin-1-ylidene]methyl]naphthalen-2-yl]-3,5,9,13,15,19-hexazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,3,6,11,14,16,21-heptaene-8,10,18,20-tetrone is sourced from PubChem (CID 123932588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).