3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine

C57H50N4O — CID 66837964

IUPAC3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine
SMILESCOc1ccc(N(C2=CC(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)C3C=CC=CC3)CC(c3ccc4c(c3)c3c(n4-c4ccccn4)=CCCC=3)=C2)c2ccccc2)cc1
InChIInChI=1S/C57H50N4O/c1-57(2)52-22-12-10-20-48(52)49-31-28-44(38-53(49)57)60(42-18-8-5-9-19-42)46-35-40(34-45(37-46)59(41-16-6-4-7-17-41)43-26-29-47(62-3)30-27-43)39-25-32-55-51(36-39)50-21-11-13-23-54(50)61(55)56-24-14-15-33-58-56/h4-10,12,14-18,20-34,36-38,42,46H,11,13,19,35H2,1-3H3
InChIKeyTWARMHQNMDZMJY-UHFFFAOYSA-N
MW807.05 g/mol
LogP11.96
Rot. Bonds9

About 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine

3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine (PubChem CID 66837964) has the molecular formula C57H50N4O and a molecular weight of 807.05 g/mol. Its IUPAC name is 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine
PubChem CID66837964
Molecular FormulaC57H50N4O
Molecular Weight807.05 g/mol
Exact Mass806.40
IUPAC Name3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine
SMILESCOc1ccc(N(C2=CC(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)C3C=CC=CC3)CC(c3ccc4c(c3)c3c(n4-c4ccccn4)=CCCC=3)=C2)c2ccccc2)cc1
InChIInChI=1S/C57H50N4O/c1-57(2)52-22-12-10-20-48(52)49-31-28-44(38-53(49)57)60(42-18-8-5-9-19-42)46-35-40(34-45(37-46)59(41-16-6-4-7-17-41)43-26-29-47(62-3)30-27-43)39-25-32-55-51(36-39)50-21-11-13-23-54(50)61(55)56-24-14-15-33-58-56/h4-10,12,14-18,20-34,36-38,42,46H,11,13,19,35H2,1-3H3
InChIKeyTWARMHQNMDZMJY-UHFFFAOYSA-N
XLogP11.96
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine?
The IUPAC name of 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine (CID 66837964) is 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine.
What is the SMILES notation for 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine?
The canonical SMILES for 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine is COc1ccc(N(C2=CC(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)C3C=CC=CC3)CC(c3ccc4c(c3)c3c(n4-c4ccccn4)=CCCC=3)=C2)c2ccccc2)cc1.
What is the InChIKey of 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine?
The InChIKey is TWARMHQNMDZMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N4O/c1-57(2)52-22-12-10-20-48(52)49-31-28-44(38-53(49)57)60(42-18-8-5-9-19-42)46-35-40(34-45(37-46)59(41-16-6-4-7-17-41)43-26-29-47(62-3)30-27-43)39-25-32-55-51(36-39)50-21-11-13-23-54(50)61(55)56-24-14-15-33-58-56/h4-10,12,14-18,20-34,36-38,42,46H,11,13,19,35H2,1-3H3.
What are the key properties of 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine?
3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine has a molecular weight of 807.05 g/mol, XLogP of 11.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine is sourced from PubChem (CID 66837964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).