N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine

C81H64N2OS — CID 170004687

About N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine

N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine (PubChem CID 170004687) has the molecular formula C81H64N2OS and a molecular weight of 1113.48 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine
• PubChem CID: 170004687
• Molecular Formula: C81H64N2OS
• Molecular Weight: 1113.48 g/mol
• Exact Mass: 1112.47
• IUPAC Name: N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine
• SMILES: CC(C)(C)C(/C=C\c1cc2c(c3sc4ccccc4c13)-c1c(cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c3c1oc1ccccc13)C21c2ccccc2-c2ccccc21)=C/C=C/Nc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C81H64N2OS/c1-79(2,3)57(26-21-49-82-59-43-36-54(37-44-59)52-22-9-7-10-23-52)40-35-56-50-68-76(78-73(56)65-30-16-20-34-72(65)85-78)75-69(81(68)66-31-17-13-27-62(66)63-28-14-18-32-67(63)81)51-70(74-64-29-15-19-33-71(64)84-77(74)75)83(61-47-41-58(42-48-61)80(4,5)6)60-45-38-55(39-46-60)53-24-11-8-12-25-53/h7-51,82H,1-6H3/b40-35-,49-21+,57-26+
• InChIKey: SQSHDCCUNYYYIH-YRMLWBAMSA-N
• XLogP: 23.01
• TPSA: 28.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.48
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine?

The IUPAC name of N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine (CID 170004687) is N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine is CC(C)(C)C(/C=C\c1cc2c(c3sc4ccccc4c13)-c1c(cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c3c1oc1ccccc13)C21c2ccccc2-c2ccccc21)=C/C=C/Nc1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine?

The InChIKey is SQSHDCCUNYYYIH-YRMLWBAMSA-N. The full InChI is InChI=1S/C81H64N2OS/c1-79(2,3)57(26-21-49-82-59-43-36-54(37-44-59)52-22-9-7-10-23-52)40-35-56-50-68-76(78-73(56)65-30-16-20-34-72(65)85-78)75-69(81(68)66-31-17-13-27-62(66)63-28-14-18-32-67(63)81)51-70(74-64-29-15-19-33-71(64)84-77(74)75)83(61-47-41-58(42-48-61)80(4,5)6)60-45-38-55(39-46-60)53-24-11-8-12-25-53/h7-51,82H,1-6H3/b40-35-,49-21+,57-26+.

What are the key properties of N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine?

N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine has a molecular weight of 1113.48 g/mol, XLogP of 23.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-18-[(1Z,3E,5E)-3-tert-butyl-6-(4-phenylanilino)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine is sourced from PubChem (CID 170004687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).