(7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine

C45H35N — CID 154717805

IUPAC(7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine
SMILESCC1(C)c2ccccc2-c2ccc(/C=C3\N=C(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C45H35N/c1-44(2)38-19-11-9-15-32(38)34-23-21-28(25-40(34)44)26-42-36-17-7-5-13-30(36)31-14-6-8-18-37(31)43(46-42)29-22-24-35-33-16-10-12-20-39(33)45(3,4)41(35)27-29/h5-27H,1-4H3/b42-26-
InChIKeyHWAXZVCHPWMAGU-LLWBAHTNSA-N
MW589.78 g/mol
LogP11.32
Rot. Bonds2

About (7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine

(7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine (PubChem CID 154717805) has the molecular formula C45H35N and a molecular weight of 589.78 g/mol. Its IUPAC name is (7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine.

Molecular Properties

Compound Name(7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine
PubChem CID154717805
Molecular FormulaC45H35N
Molecular Weight589.78 g/mol
Exact Mass589.28
IUPAC Name(7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine
SMILESCC1(C)c2ccccc2-c2ccc(/C=C3\N=C(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C45H35N/c1-44(2)38-19-11-9-15-32(38)34-23-21-28(25-40(34)44)26-42-36-17-7-5-13-30(36)31-14-6-8-18-37(31)43(46-42)29-22-24-35-33-16-10-12-20-39(33)45(3,4)41(35)27-29/h5-27H,1-4H3/b42-26-
InChIKeyHWAXZVCHPWMAGU-LLWBAHTNSA-N
XLogP11.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine?
The IUPAC name of (7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine (CID 154717805) is (7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine.
What is the SMILES notation for (7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine?
The canonical SMILES for (7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine is CC1(C)c2ccccc2-c2ccc(/C=C3\N=C(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of (7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine?
The InChIKey is HWAXZVCHPWMAGU-LLWBAHTNSA-N. The full InChI is InChI=1S/C45H35N/c1-44(2)38-19-11-9-15-32(38)34-23-21-28(25-40(34)44)26-42-36-17-7-5-13-30(36)31-14-6-8-18-37(31)43(46-42)29-22-24-35-33-16-10-12-20-39(33)45(3,4)41(35)27-29/h5-27H,1-4H3/b42-26-.
What are the key properties of (7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine?
(7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine has a molecular weight of 589.78 g/mol, XLogP of 11.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine is sourced from PubChem (CID 154717805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).