2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine

C59H45N — CID 59195488

IUPAC2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine
SMILESCN1c2ccccc2C=Cc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc34)cc21
InChIInChI=1S/C59H45N/c1-58(2)51-20-12-10-16-43(51)48-33-40(28-31-52(48)58)57-46-18-8-7-17-45(46)56(41-25-24-37-23-22-36-14-6-13-21-54(36)60(5)55(37)35-41)47-30-27-38(32-49(47)57)39-26-29-44-42-15-9-11-19-50(42)59(3,4)53(44)34-39/h6-35H,1-5H3
InChIKeyYVXACDPNIWKFKI-UHFFFAOYSA-N
MW768.02 g/mol
LogP15.86
Rot. Bonds3

About 2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine

2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine (PubChem CID 59195488) has the molecular formula C59H45N and a molecular weight of 768.02 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine.

Molecular Properties

Compound Name2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine
PubChem CID59195488
Molecular FormulaC59H45N
Molecular Weight768.02 g/mol
Exact Mass767.36
IUPAC Name2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine
SMILESCN1c2ccccc2C=Cc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc34)cc21
InChIInChI=1S/C59H45N/c1-58(2)51-20-12-10-16-43(51)48-33-40(28-31-52(48)58)57-46-18-8-7-17-45(46)56(41-25-24-37-23-22-36-14-6-13-21-54(36)60(5)55(37)35-41)47-30-27-38(32-49(47)57)39-26-29-44-42-15-9-11-19-50(42)59(3,4)53(44)34-39/h6-35H,1-5H3
InChIKeyYVXACDPNIWKFKI-UHFFFAOYSA-N
XLogP15.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.02
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-10-methylphenazine
CID 59195441
3-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-10-methyl-9H-acridine
CID 59195977
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-10-methylphenoxazine
CID 59195509
9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene
CID 59195039
2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-5,10-dimethylphenazine
CID 59195711
2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-1-ylanthracen-9-yl]-5,10-dimethylphenazine
CID 59194690
2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine
CID 59194851
2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-11-methyl-5,6-dihydrobenzo[b][1]benzazepine
CID 59196377
3-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-methylcarbazole
CID 59195703
9-(9,9-dimethylfluoren-3-yl)-2,10-diphenylanthracene
CID 59195155
2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]
CID 59195936
2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]dibenzofuran
CID 59195828

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine?
The IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine (CID 59195488) is 2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine.
What is the SMILES notation for 2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine?
The canonical SMILES for 2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine is CN1c2ccccc2C=Cc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc34)cc21.
What is the InChIKey of 2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine?
The InChIKey is YVXACDPNIWKFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45N/c1-58(2)51-20-12-10-16-43(51)48-33-40(28-31-52(48)58)57-46-18-8-7-17-45(46)56(41-25-24-37-23-22-36-14-6-13-21-54(36)60(5)55(37)35-41)47-30-27-38(32-49(47)57)39-26-29-44-42-15-9-11-19-50(42)59(3,4)53(44)34-39/h6-35H,1-5H3.
What are the key properties of 2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine?
2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine has a molecular weight of 768.02 g/mol, XLogP of 15.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-11-methylbenzo[b][1]benzazepine is sourced from PubChem (CID 59195488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).