(Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline

C73H51NOS — CID 145292094

About (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline

(Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline (PubChem CID 145292094) has the molecular formula C73H51NOS and a molecular weight of 990.28 g/mol. Its IUPAC name is (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline.

Molecular Properties

• Compound Name: (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline
• PubChem CID: 145292094
• Molecular Formula: C73H51NOS
• Molecular Weight: 990.28 g/mol
• Exact Mass: 989.37
• IUPAC Name: (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline
• SMILES: C/C=C\C.c1ccc(-c2ccccc2N(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccc5ccccc5c4Oc4c3ccc3ccccc43)cc2)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc1
• InChI: InChI=1S/C69H43NOS.C4H8/c1-2-14-46(15-3-1)53-18-9-12-24-64(53)70(51-34-26-44(27-35-51)49-33-41-66-59(42-49)58-22-10-13-25-65(58)72-66)52-36-28-45(29-37-52)50-30-38-57-56-21-8-11-23-60(56)69(63(57)43-50)61-39-31-47-16-4-6-19-54(47)67(61)71-68-55-20-7-5-17-48(55)32-40-62(68)69;1-3-4-2/h1-43H;3-4H,1-2H3/b;4-3-
• InChIKey: PGNREIWCXZEVDJ-QGAMPUOQSA-N
• XLogP: 20.88
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.28
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline?

The IUPAC name of (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline (CID 145292094) is (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline.

What is the SMILES notation for (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline?

The canonical SMILES for (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline is C/C=C\C.c1ccc(-c2ccccc2N(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccc5ccccc5c4Oc4c3ccc3ccccc43)cc2)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc1.

What is the InChIKey of (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline?

The InChIKey is PGNREIWCXZEVDJ-QGAMPUOQSA-N. The full InChI is InChI=1S/C69H43NOS.C4H8/c1-2-14-46(15-3-1)53-18-9-12-24-64(53)70(51-34-26-44(27-35-51)49-33-41-66-59(42-49)58-22-10-13-25-65(58)72-66)52-36-28-45(29-37-52)50-30-38-57-56-21-8-11-23-60(56)69(63(57)43-50)61-39-31-47-16-4-6-19-54(47)67(61)71-68-55-20-7-5-17-48(55)32-40-62(68)69;1-3-4-2/h1-43H;3-4H,1-2H3/b;4-3-.

What are the key properties of (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline?

(Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline has a molecular weight of 990.28 g/mol, XLogP of 20.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline is sourced from PubChem (CID 145292094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).