2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C46H30N2O2 — CID 155430966

IUPAC2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1ccc2c(c1)C1(c3cc(C)ccc3-2)c2ccccc2N(c2ccccc2)c2cnc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc21
InChIInChI=1S/C46H30N2O2/c1-27-16-18-33-34-19-17-28(2)21-40(34)46(39(33)20-27)38-14-8-9-15-42(38)48(32-12-4-3-5-13-32)43-26-47-31(25-41(43)46)24-37-44(49)35-22-29-10-6-7-11-30(29)23-36(35)45(37)50/h3-26H,1-2H3
InChIKeyHTRMXKOBQJMCHG-UHFFFAOYSA-N
MW642.76 g/mol
LogP10.46
Rot. Bonds2

About 2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 155430966) has the molecular formula C46H30N2O2 and a molecular weight of 642.76 g/mol. Its IUPAC name is 2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID155430966
Molecular FormulaC46H30N2O2
Molecular Weight642.76 g/mol
Exact Mass642.23
IUPAC Name2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1ccc2c(c1)C1(c3cc(C)ccc3-2)c2ccccc2N(c2ccccc2)c2cnc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc21
InChIInChI=1S/C46H30N2O2/c1-27-16-18-33-34-19-17-28(2)21-40(34)46(39(33)20-27)38-14-8-9-15-42(38)48(32-12-4-3-5-13-32)43-26-47-31(25-41(43)46)24-37-44(49)35-22-29-10-6-7-11-30(29)23-36(35)45(37)50/h3-26H,1-2H3
InChIKeyHTRMXKOBQJMCHG-UHFFFAOYSA-N
XLogP10.46
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 155430966) is 2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1ccc2c(c1)C1(c3cc(C)ccc3-2)c2ccccc2N(c2ccccc2)c2cnc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc21.
What is the InChIKey of 2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is HTRMXKOBQJMCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O2/c1-27-16-18-33-34-19-17-28(2)21-40(34)46(39(33)20-27)38-14-8-9-15-42(38)48(32-12-4-3-5-13-32)43-26-47-31(25-41(43)46)24-37-44(49)35-22-29-10-6-7-11-30(29)23-36(35)45(37)50/h3-26H,1-2H3.
What are the key properties of 2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 642.76 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2',7'-dimethyl-10-phenylspiro[benzo[b][1,7]naphthyridine-5,9'-fluorene]-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 155430966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).