(6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione

C110H81F3N4O6Se6Si3 — CID 163744465

About (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione

(6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione (PubChem CID 163744465) has the molecular formula C110H81F3N4O6Se6Si3 and a molecular weight of 2169.89 g/mol. Its IUPAC name is (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione.

Molecular Properties

• Compound Name: (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione
• PubChem CID: 163744465
• Molecular Formula: C110H81F3N4O6Se6Si3
• Molecular Weight: 2169.89 g/mol
• Exact Mass: 2174.04
• IUPAC Name: (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione
• SMILES: CC1(C(F)(F)F)c2cc(/C=C3/C(=O)c4cc5cc[se]c5cc4C3=O)[se]c2N2c3ccccc3[Si](C)(C)c3cccc1c32.CC1(c2ccncc2)c2cc(/C=C3/C(=O)c4cc5cc[se]c5cc4C3=O)[se]c2N2c3ccccc3[Si](C)(C)c3cccc1c32.C[Si]1(C)c2ccccc2N2c3[se]c(/C=C4/C(=O)c5cc6cc[se]c6cc5C4=O)cc3C3(c4cccc1c42)C1CC2CC(C1)CC3C2
• InChI: InChI=1S/C40H33NO2Se2Si.C37H26N2O2Se2Si.C33H22F3NO2Se2Si/c1-46(2)34-8-4-3-7-32(34)41-36-30(6-5-9-35(36)46)40(24-13-21-12-22(15-24)16-25(40)14-21)31-19-26(45-39(31)41)18-29-37(42)27-17-23-10-11-44-33(23)20-28(27)38(29)43;1-37(22-11-14-38-15-12-22)27-7-6-10-32-33(27)39(29-8-4-5-9-31(29)44(32,2)3)36-28(37)19-23(43-36)18-26-34(40)24-17-21-13-16-42-30(21)20-25(24)35(26)41;1-32(33(34,35)36)22-7-6-10-27-28(22)37(24-8-4-5-9-26(24)42(27,2)3)31-23(32)15-18(41-31)14-21-29(38)19-13-17-11-12-40-25(17)16-20(19)30(21)39/h3-11,17-22,24-25H,12-16H2,1-2H3;4-20H,1-3H3;4-16H,1-3H3/b29-18-;26-18-;21-14-
• InChIKey: LKQDNWKWIRSLMA-PIOBHJCDSA-N
• XLogP: 19.37
• TPSA: 125.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2169.89
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione?

The IUPAC name of (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione (CID 163744465) is (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione.

What is the SMILES notation for (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione?

The canonical SMILES for (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione is CC1(C(F)(F)F)c2cc(/C=C3/C(=O)c4cc5cc[se]c5cc4C3=O)[se]c2N2c3ccccc3[Si](C)(C)c3cccc1c32.CC1(c2ccncc2)c2cc(/C=C3/C(=O)c4cc5cc[se]c5cc4C3=O)[se]c2N2c3ccccc3[Si](C)(C)c3cccc1c32.C[Si]1(C)c2ccccc2N2c3[se]c(/C=C4/C(=O)c5cc6cc[se]c6cc5C4=O)cc3C3(c4cccc1c42)C1CC2CC(C1)CC3C2.

What is the InChIKey of (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione?

The InChIKey is LKQDNWKWIRSLMA-PIOBHJCDSA-N. The full InChI is InChI=1S/C40H33NO2Se2Si.C37H26N2O2Se2Si.C33H22F3NO2Se2Si/c1-46(2)34-8-4-3-7-32(34)41-36-30(6-5-9-35(36)46)40(24-13-21-12-22(15-24)16-25(40)14-21)31-19-26(45-39(31)41)18-29-37(42)27-17-23-10-11-44-33(23)20-28(27)38(29)43;1-37(22-11-14-38-15-12-22)27-7-6-10-32-33(27)39(29-8-4-5-9-31(29)44(32,2)3)36-28(37)19-23(43-36)18-26-34(40)24-17-21-13-16-42-30(21)20-25(24)35(26)41;1-32(33(34,35)36)22-7-6-10-27-28(22)37(24-8-4-5-9-26(24)42(27,2)3)31-23(32)15-18(41-31)14-21-29(38)19-13-17-11-12-40-25(17)16-20(19)30(21)39/h3-11,17-22,24-25H,12-16H2,1-2H3;4-20H,1-3H3;4-16H,1-3H3/b29-18-;26-18-;21-14-.

What are the key properties of (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione?

(6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione has a molecular weight of 2169.89 g/mol, XLogP of 19.37, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[(13,13-dimethylspiro[3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[(7,13,13-trimethyl-7-pyridin-4-yl-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]cyclopenta[f][1]benzoselenole-5,7-dione;(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-selena-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzoselenole-5,7-dione is sourced from PubChem (CID 163744465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).