12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine

C83H64F2N2OS — CID 134165341

About 12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine

12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine (PubChem CID 134165341) has the molecular formula C83H64F2N2OS and a molecular weight of 1175.50 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
• PubChem CID: 134165341
• Molecular Formula: C83H64F2N2OS
• Molecular Weight: 1175.50 g/mol
• Exact Mass: 1174.47
• IUPAC Name: 12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
• SMILES: Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cc4-c4ccccc4)c4c2oc2ccccc24)C32c3cc(F)ccc3-c3ccc(F)cc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C83H64F2N2OS/c1-49-27-41-69(63(43-49)51-19-11-9-12-20-51)86(57-35-29-53(30-36-57)81(3,4)5)71-47-68-78(79-75(71)61-23-15-17-25-73(61)88-79)77-67(83(68)65-45-55(84)33-39-59(65)60-40-34-56(85)46-66(60)83)48-72(80-76(77)62-24-16-18-26-74(62)89-80)87(58-37-31-54(32-38-58)82(6,7)8)70-42-28-50(2)44-64(70)52-21-13-10-14-22-52/h9-48H,1-8H3
• InChIKey: ATQHWFLKPRUZSH-UHFFFAOYSA-N
• XLogP: 24.06
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.50
LogP ≤ 5	24.06
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)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine?

The IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine (CID 134165341) is 12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine.

What is the SMILES notation for 12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine?

The canonical SMILES for 12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cc4-c4ccccc4)c4c2oc2ccccc24)C32c3cc(F)ccc3-c3ccc(F)cc32)c(-c2ccccc2)c1.

What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine?

The InChIKey is ATQHWFLKPRUZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H64F2N2OS/c1-49-27-41-69(63(43-49)51-19-11-9-12-20-51)86(57-35-29-53(30-36-57)81(3,4)5)71-47-68-78(79-75(71)61-23-15-17-25-73(61)88-79)77-67(83(68)65-45-55(84)33-39-59(65)60-40-34-56(85)46-66(60)83)48-72(80-76(77)62-24-16-18-26-74(62)89-80)87(58-37-31-54(32-38-58)82(6,7)8)70-42-28-50(2)44-64(70)52-21-13-10-14-22-52/h9-48H,1-8H3.

What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine?

12-N,18-N-bis(4-tert-butylphenyl)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine has a molecular weight of 1175.50 g/mol, XLogP of 24.06, 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)-2',7'-difluoro-12-N,18-N-bis(4-methyl-2-phenylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine is sourced from PubChem (CID 134165341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).