(Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane

C54H43N3S3 — CID 160657629

About (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane

(Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane (PubChem CID 160657629) has the molecular formula C54H43N3S3 and a molecular weight of 830.16 g/mol. Its IUPAC name is (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane.

Molecular Properties

• Compound Name: (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane
• PubChem CID: 160657629
• Molecular Formula: C54H43N3S3
• Molecular Weight: 830.16 g/mol
• Exact Mass: 829.26
• IUPAC Name: (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane
• SMILES: C.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c(c3s2)C(C)(C)c2cc(N(c3ccc5c(c3)C(C)(C)c3ccccc3-5)c3ccc5c(c3)C(C)(C)c3ccccc3-5)ccc2-4)s1
• InChI: InChI=1S/C53H39N3S3.CH4/c1-51(2)40-14-10-8-12-35(40)37-20-16-31(25-42(37)51)56(32-17-21-38-36-13-9-11-15-41(36)52(3,4)43(38)26-32)33-18-22-39-44(27-33)53(5,6)48-49(39)59-47-28-46(58-50(47)48)45-23-19-34(57-45)24-30(29-54)55-7;/h8-28H,1-6H3;1H4/b30-24-
• InChIKey: RLGHEBVCEIPJEU-BXMGYBSLSA-N
• XLogP: 16.50
• TPSA: 31.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.16
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane?

The IUPAC name of (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane (CID 160657629) is (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane.

What is the SMILES notation for (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane?

The canonical SMILES for (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane is C.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c(c3s2)C(C)(C)c2cc(N(c3ccc5c(c3)C(C)(C)c3ccccc3-5)c3ccc5c(c3)C(C)(C)c3ccccc3-5)ccc2-4)s1.

What is the InChIKey of (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane?

The InChIKey is RLGHEBVCEIPJEU-BXMGYBSLSA-N. The full InChI is InChI=1S/C53H39N3S3.CH4/c1-51(2)40-14-10-8-12-35(40)37-20-16-31(25-42(37)51)56(32-17-21-38-36-13-9-11-15-41(36)52(3,4)43(38)26-32)33-18-22-39-44(27-33)53(5,6)48-49(39)59-47-28-46(58-50(47)48)45-23-19-34(57-45)24-30(29-54)55-7;/h8-28H,1-6H3;1H4/b30-24-;.

What are the key properties of (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane?

(Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane has a molecular weight of 830.16 g/mol, XLogP of 16.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane is sourced from PubChem (CID 160657629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).