[(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane

C80H74N2O8S4Si2 — CID 70678090

About [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane

[(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane (PubChem CID 70678090) has the molecular formula C80H74N2O8S4Si2 and a molecular weight of 1375.92 g/mol. Its IUPAC name is [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane
• PubChem CID: 70678090
• Molecular Formula: C80H74N2O8S4Si2
• Molecular Weight: 1375.92 g/mol
• Exact Mass: 1374.39
• IUPAC Name: [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](C#C/C(C#Cc1ccc(N2S(=O)(=O)c3ccc4ccccc4c3-c3c(ccc4ccccc34)S2(=O)=O)cc1)=C(\C#Cc1ccc(N2S(=O)(=O)c3ccc4ccccc4c3-c3c(ccc4ccccc34)S2(=O)=O)cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C80H74N2O8S4Si2/c1-53(2)95(54(3)4,55(5)6)51-49-61(35-29-59-31-41-67(42-32-59)81-91(83,84)73-45-37-63-21-13-17-25-69(63)77(73)78-70-26-18-14-22-64(70)38-46-74(78)92(81,85)86)62(50-52-96(56(7)8,57(9)10)58(11)12)36-30-60-33-43-68(44-34-60)82-93(87,88)75-47-39-65-23-15-19-27-71(65)79(75)80-72-28-20-16-24-66(72)40-48-76(80)94(82,89)90/h13-28,31-34,37-48,53-58H,1-12H3/b62-61+
• InChIKey: QEMDEXRAKXYBJT-AIDPXTNXSA-N
• XLogP: 18.57
• TPSA: 143.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1375.92
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane?

The IUPAC name of [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane (CID 70678090) is [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane.

What is the SMILES notation for [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane?

The canonical SMILES for [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane is CC(C)[Si](C#C/C(C#Cc1ccc(N2S(=O)(=O)c3ccc4ccccc4c3-c3c(ccc4ccccc34)S2(=O)=O)cc1)=C(\C#Cc1ccc(N2S(=O)(=O)c3ccc4ccccc4c3-c3c(ccc4ccccc34)S2(=O)=O)cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane?

The InChIKey is QEMDEXRAKXYBJT-AIDPXTNXSA-N. The full InChI is InChI=1S/C80H74N2O8S4Si2/c1-53(2)95(54(3)4,55(5)6)51-49-61(35-29-59-31-41-67(42-32-59)81-91(83,84)73-45-37-63-21-13-17-25-69(63)77(73)78-70-26-18-14-22-64(70)38-46-74(78)92(81,85)86)62(50-52-96(56(7)8,57(9)10)58(11)12)36-30-60-33-43-68(44-34-60)82-93(87,88)75-47-39-65-23-15-19-27-71(65)79(75)80-72-28-20-16-24-66(72)40-48-76(80)94(82,89)90/h13-28,31-34,37-48,53-58H,1-12H3/b62-61+.

What are the key properties of [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane?

[(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane has a molecular weight of 1375.92 g/mol, XLogP of 18.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane is sourced from PubChem (CID 70678090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).