9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

C46H32N4O7 — CID 171061770

IUPAC9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCOc1ccc(N(c2ccc([N+](=O)[O-])cc2)c2cc3oc4cc(N(c5ccc(OC)cc5)c5ccc([N+](=O)[O-])cc5)c5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C46H32N4O7/c1-55-35-23-19-31(20-24-35)47(29-11-15-33(16-12-29)49(51)52)41-27-43-45(39-9-5-3-7-37(39)41)46-40-10-6-4-8-38(40)42(28-44(46)57-43)48(32-21-25-36(56-2)26-22-32)30-13-17-34(18-14-30)50(53)54/h3-28H,1-2H3
InChIKeyLQAOJFBGZXXJKW-UHFFFAOYSA-N
MW752.78 g/mol
LogP12.67
Rot. Bonds10

About 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (PubChem CID 171061770) has the molecular formula C46H32N4O7 and a molecular weight of 752.78 g/mol. Its IUPAC name is 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.

Molecular Properties

Compound Name9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
PubChem CID171061770
Molecular FormulaC46H32N4O7
Molecular Weight752.78 g/mol
Exact Mass752.23
IUPAC Name9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCOc1ccc(N(c2ccc([N+](=O)[O-])cc2)c2cc3oc4cc(N(c5ccc(OC)cc5)c5ccc([N+](=O)[O-])cc5)c5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C46H32N4O7/c1-55-35-23-19-31(20-24-35)47(29-11-15-33(16-12-29)49(51)52)41-27-43-45(39-9-5-3-7-37(39)41)46-40-10-6-4-8-38(40)42(28-44(46)57-43)48(32-21-25-36(56-2)26-22-32)30-13-17-34(18-14-30)50(53)54/h3-28H,1-2H3
InChIKeyLQAOJFBGZXXJKW-UHFFFAOYSA-N
XLogP12.67
TPSA124.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.78
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine with MolForge

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Related Compounds

1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-dinaphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,4-diamine
CID 159017277
1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-dinaphthalen-1-yl-1-N-(3-nitrophenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-dinaphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,4-diamine
CID 159509290
9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263218
1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 158367114
5-methoxy-2-nitro-N,N-diphenylaniline
CID 67365433
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
2,5-dimethyl-1-N,1-N,4-N,4-N-tetrakis(4-nitrophenyl)benzene-1,4-diamine
CID 89352542
9-[2-(4-methoxyphenyl)ethenyl]-10-[2-(4-nitrophenyl)ethenyl]anthracene
CID 139774271
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 153468594
1-N,5-N-bis(4-methoxyphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 101381671
N-(4-methoxyphenyl)-4-[4-(N-(4-methoxyphenyl)anilino)naphthalen-1-yl]-N-phenylnaphthalen-1-amine
CID 59133381

Frequently Asked Questions

What is the IUPAC name of 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The IUPAC name of 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (CID 171061770) is 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.
What is the SMILES notation for 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The canonical SMILES for 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is COc1ccc(N(c2ccc([N+](=O)[O-])cc2)c2cc3oc4cc(N(c5ccc(OC)cc5)c5ccc([N+](=O)[O-])cc5)c5ccccc5c4c3c3ccccc23)cc1.
What is the InChIKey of 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The InChIKey is LQAOJFBGZXXJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4O7/c1-55-35-23-19-31(20-24-35)47(29-11-15-33(16-12-29)49(51)52)41-27-43-45(39-9-5-3-7-37(39)41)46-40-10-6-4-8-38(40)42(28-44(46)57-43)48(32-21-25-36(56-2)26-22-32)30-13-17-34(18-14-30)50(53)54/h3-28H,1-2H3.
What are the key properties of 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine has a molecular weight of 752.78 g/mol, XLogP of 12.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,15-N-bis(4-methoxyphenyl)-9-N,15-N-bis(4-nitrophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is sourced from PubChem (CID 171061770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).