2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C144H98FN3O6 — CID 160703813

About 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 160703813) has the molecular formula C144H98FN3O6 and a molecular weight of 1985.38 g/mol. Its IUPAC name is 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 160703813
• Molecular Formula: C144H98FN3O6
• Molecular Weight: 1985.38 g/mol
• Exact Mass: 1983.74
• IUPAC Name: 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC1(C)c2cc3ccccc3cc2N(c2ccc(-c3ccccc3)cc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21.CC1(C)c2cc3ccccc3cc2N(c2ccc(F)cc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21.CC1(C)c2ccccc2-c2ccc(N3c4cc5ccccc5cc4C(C)(C)c4c3ccc3cc(C=C5C(=O)c6cc7ccccc7cc6C5=O)ccc43)cc21
• InChI: InChI=1S/C52H37NO2.C49H33NO2.C43H28FNO2/c1-51(2)43-16-10-9-15-38(43)39-21-19-36(29-44(39)51)53-46-22-18-35-23-30(24-42-49(54)40-25-31-11-5-6-12-32(31)26-41(40)50(42)55)17-20-37(35)48(46)52(3,4)45-27-33-13-7-8-14-34(33)28-47(45)53;1-49(2)43-28-35-14-8-9-15-36(35)29-45(43)50(38-20-17-32(18-21-38)31-10-4-3-5-11-31)44-23-19-37-24-30(16-22-39(37)46(44)49)25-42-47(51)40-26-33-12-6-7-13-34(33)27-41(40)48(42)52;1-43(2)37-23-28-9-5-6-10-29(28)24-39(37)45(32-15-13-31(44)14-16-32)38-18-12-30-19-25(11-17-33(30)40(38)43)20-36-41(46)34-21-26-7-3-4-8-27(26)22-35(34)42(36)47/h5-29H,1-4H3;3-29H,1-2H3;3-24H,1-2H3
• InChIKey: RQYNVDYRMSGLBY-UHFFFAOYSA-N
• XLogP: 36.27
• TPSA: 112.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1985.38
LogP ≤ 5	36.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 160703813) is 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC1(C)c2cc3ccccc3cc2N(c2ccc(-c3ccccc3)cc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21.CC1(C)c2cc3ccccc3cc2N(c2ccc(F)cc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21.CC1(C)c2ccccc2-c2ccc(N3c4cc5ccccc5cc4C(C)(C)c4c3ccc3cc(C=C5C(=O)c6cc7ccccc7cc6C5=O)ccc43)cc21.

What is the InChIKey of 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is RQYNVDYRMSGLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37NO2.C49H33NO2.C43H28FNO2/c1-51(2)43-16-10-9-15-38(43)39-21-19-36(29-44(39)51)53-46-22-18-35-23-30(24-42-49(54)40-25-31-11-5-6-12-32(31)26-41(40)50(42)55)17-20-37(35)48(46)52(3,4)45-27-33-13-7-8-14-34(33)28-47(45)53;1-49(2)43-28-35-14-8-9-15-36(35)29-45(43)50(38-20-17-32(18-21-38)31-10-4-3-5-11-31)44-23-19-37-24-30(16-22-39(37)46(44)49)25-42-47(51)40-26-33-12-6-7-13-34(33)27-41(40)48(42)52;1-43(2)37-23-28-9-5-6-10-29(28)24-39(37)45(32-15-13-31(44)14-16-32)38-18-12-30-19-25(11-17-33(30)40(38)43)20-36-41(46)34-21-26-7-3-4-8-27(26)22-35(34)42(36)47/h5-29H,1-4H3;3-29H,1-2H3;3-24H,1-2H3.

What are the key properties of 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 1985.38 g/mol, XLogP of 36.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 160703813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).