9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione

C50H36N2O6 — CID 168665181

IUPAC9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cc3c4c5c2cccc5c(=O)c2cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)c5cccc(c3=O)c5c2-4)cc1
InChIInChI=1S/C50H36N2O6/c1-55-33-19-11-29(12-20-33)51(30-13-21-34(56-2)22-14-30)43-27-41-47-45-37(43)7-5-9-39(45)50(54)42-28-44(38-8-6-10-40(49(41)53)46(38)48(42)47)52(31-15-23-35(57-3)24-16-31)32-17-25-36(58-4)26-18-32/h5-28H,1-4H3
InChIKeyIMEXCGVWTGBUBN-UHFFFAOYSA-N
MW760.85 g/mol
LogP11.41
Rot. Bonds10

About 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione

9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione (PubChem CID 168665181) has the molecular formula C50H36N2O6 and a molecular weight of 760.85 g/mol. Its IUPAC name is 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione.

Molecular Properties

Compound Name9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
PubChem CID168665181
Molecular FormulaC50H36N2O6
Molecular Weight760.85 g/mol
Exact Mass760.26
IUPAC Name9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cc3c4c5c2cccc5c(=O)c2cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)c5cccc(c3=O)c5c2-4)cc1
InChIInChI=1S/C50H36N2O6/c1-55-33-19-11-29(12-20-33)51(30-13-21-34(56-2)22-14-30)43-27-41-47-45-37(43)7-5-9-39(45)50(54)42-28-44(38-8-6-10-40(49(41)53)46(38)48(42)47)52(31-15-23-35(57-3)24-16-31)32-17-25-36(58-4)26-18-32/h5-28H,1-4H3
InChIKeyIMEXCGVWTGBUBN-UHFFFAOYSA-N
XLogP11.41
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione with MolForge

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Related Compounds

9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
CID 20679838
3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine
CID 20710079
1-N,3-N,5-N-tris(4-methoxyphenyl)-1-N,3-N,5-N-trinaphthalen-1-ylbenzene-1,3,5-triamine
CID 59907395
1-N,5-N-bis(4-methoxyphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 101381671
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
6-N,12-N-bis(4-methoxyphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine
CID 58098960
8-N,22-N-bis(4-methoxyphenyl)-8-N,22-N-bis(4-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890363
N-(4-methoxyphenyl)-4-[4-(N-(4-methoxyphenyl)anilino)naphthalen-1-yl]-N-phenylnaphthalen-1-amine
CID 59133381
4,9-dimethoxy-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine
CID 59308978
3-methoxy-N-[4-[4-[4-(N-(6-methoxynaphthalen-1-yl)anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 54527686
4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59211082
N-(4-methoxyphenyl)-1-naphthalen-1-yl-N-(3-phenylphenyl)naphthalen-2-amine
CID 164774334

Frequently Asked Questions

What is the IUPAC name of 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
The IUPAC name of 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione (CID 168665181) is 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione.
What is the SMILES notation for 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
The canonical SMILES for 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione is COc1ccc(N(c2ccc(OC)cc2)c2cc3c4c5c2cccc5c(=O)c2cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)c5cccc(c3=O)c5c2-4)cc1.
What is the InChIKey of 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
The InChIKey is IMEXCGVWTGBUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2O6/c1-55-33-19-11-29(12-20-33)51(30-13-21-34(56-2)22-14-30)43-27-41-47-45-37(43)7-5-9-39(45)50(54)42-28-44(38-8-6-10-40(49(41)53)46(38)48(42)47)52(31-15-23-35(57-3)24-16-31)32-17-25-36(58-4)26-18-32/h5-28H,1-4H3.
What are the key properties of 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione has a molecular weight of 760.85 g/mol, XLogP of 11.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione is sourced from PubChem (CID 168665181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).