11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

C56H40N2O2 — CID 118390342

IUPAC11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c6ccccc6c(=O)n6c(=O)c7ccccc7c(c4)c56)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C56H40N2O2/c1-55(2)48-19-11-9-15-40(48)42-27-25-36(31-50(42)55)57(37-26-28-43-41-16-10-12-20-49(41)56(3,4)51(43)32-37)35-23-21-33(22-24-35)34-29-46-38-13-5-7-17-44(38)53(59)58-52(46)47(30-34)39-14-6-8-18-45(39)54(58)60/h5-32H,1-4H3
InChIKeyQAMSKDOAJSAAOF-UHFFFAOYSA-N
MW772.95 g/mol
LogP13.31
Rot. Bonds4

About 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (PubChem CID 118390342) has the molecular formula C56H40N2O2 and a molecular weight of 772.95 g/mol. Its IUPAC name is 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.

Molecular Properties

Compound Name11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
PubChem CID118390342
Molecular FormulaC56H40N2O2
Molecular Weight772.95 g/mol
Exact Mass772.31
IUPAC Name11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c6ccccc6c(=O)n6c(=O)c7ccccc7c(c4)c56)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C56H40N2O2/c1-55(2)48-19-11-9-15-40(48)42-27-25-36(31-50(42)55)57(37-26-28-43-41-16-10-12-20-49(41)56(3,4)51(43)32-37)35-23-21-33(22-24-35)34-29-46-38-13-5-7-17-44(38)53(59)58-52(46)47(30-34)39-14-6-8-18-45(39)54(58)60/h5-32H,1-4H3
InChIKeyQAMSKDOAJSAAOF-UHFFFAOYSA-N
XLogP13.31
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione with MolForge

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Related Compounds

4-N,4-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-1-N,1-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,4-diamine
CID 163965613
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-(9,9-dimethylfluoren-2-yl)-3-phenyl-N-(4-phenylphenyl)triphenylen-1-amine
CID 177294804
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]fluoren-2-amine
CID 166956448
9,9-dimethyl-N,N-bis(4-phenanthren-3-ylphenyl)fluoren-2-amine
CID 142614599
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
N-[4-(13,13-dimethyl-16-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-10-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121445359
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 155303624
2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one
CID 164913547
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352
9,9-dimethyl-N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221599

Frequently Asked Questions

What is the IUPAC name of 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The IUPAC name of 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (CID 118390342) is 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.
What is the SMILES notation for 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The canonical SMILES for 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c6ccccc6c(=O)n6c(=O)c7ccccc7c(c4)c56)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.
What is the InChIKey of 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The InChIKey is QAMSKDOAJSAAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2O2/c1-55(2)48-19-11-9-15-40(48)42-27-25-36(31-50(42)55)57(37-26-28-43-41-16-10-12-20-49(41)56(3,4)51(43)32-37)35-23-21-33(22-24-35)34-29-46-38-13-5-7-17-44(38)53(59)58-52(46)47(30-34)39-14-6-8-18-45(39)54(58)60/h5-32H,1-4H3.
What are the key properties of 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione has a molecular weight of 772.95 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is sourced from PubChem (CID 118390342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).