12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine

C81H61FN2OS — CID 134597266

About 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine

12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine (PubChem CID 134597266) has the molecular formula C81H61FN2OS and a molecular weight of 1129.46 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
• PubChem CID: 134597266
• Molecular Formula: C81H61FN2OS
• Molecular Weight: 1129.46 g/mol
• Exact Mass: 1128.45
• IUPAC Name: 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)c4c2sc2ccccc24)C32c3ccccc3-c3cc(F)ccc32)cc1
• InChI: InChI=1S/C81H61FN2OS/c1-79(2,3)54-33-42-59(43-34-54)83(57-38-29-52(30-39-57)50-19-9-7-10-20-50)69-48-67-75(77-73(69)62-24-14-17-27-71(62)85-77)76-68(81(67)65-26-16-13-23-61(65)64-47-56(82)37-46-66(64)81)49-70(74-63-25-15-18-28-72(63)86-78(74)76)84(60-44-35-55(36-45-60)80(4,5)6)58-40-31-53(32-41-58)51-21-11-8-12-22-51/h7-49H,1-6H3
• InChIKey: FZMXTNNDGVTUIT-UHFFFAOYSA-N
• XLogP: 23.31
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.46
LogP ≤ 5	23.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine?

The IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine (CID 134597266) is 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine.

What is the SMILES notation for 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine?

The canonical SMILES for 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)c4c2sc2ccccc24)C32c3ccccc3-c3cc(F)ccc32)cc1.

What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine?

The InChIKey is FZMXTNNDGVTUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H61FN2OS/c1-79(2,3)54-33-42-59(43-34-54)83(57-38-29-52(30-39-57)50-19-9-7-10-20-50)69-48-67-75(77-73(69)62-24-14-17-27-71(62)85-77)76-68(81(67)65-26-16-13-23-61(65)64-47-56(82)37-46-66(64)81)49-70(74-63-25-15-18-28-72(63)86-78(74)76)84(60-44-35-55(36-45-60)80(4,5)6)58-40-31-53(32-41-58)51-21-11-8-12-22-51/h7-49H,1-6H3.

What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine?

12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine has a molecular weight of 1129.46 g/mol, XLogP of 23.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,18-N-bis(4-tert-butylphenyl)-3'-fluoro-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine is sourced from PubChem (CID 134597266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).