12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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

C77H70N2OS — CID 171732031

IUPAC12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C77H70N2OS/c1-73(2,3)47-29-37-51(38-30-47)78(52-39-31-48(32-40-52)74(4,5)6)63-45-62-70(71-67(63)57-23-15-19-27-65(57)80-71)69-61(77(62)59-25-17-13-21-55(59)56-22-14-18-26-60(56)77)46-64(72-68(69)58-24-16-20-28-66(58)81-72)79(53-41-33-49(34-42-53)75(7,8)9)54-43-35-50(36-44-54)76(10,11)12/h13-46H,1-12H3
InChIKeyWECKQXGLKGXCII-UHFFFAOYSA-N
MW1071.49 g/mol
LogP22.43
Rot. Bonds6

About 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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 171732031) has the molecular formula C77H70N2OS and a molecular weight of 1071.49 g/mol. Its IUPAC name is 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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 Name12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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 CID171732031
Molecular FormulaC77H70N2OS
Molecular Weight1071.49 g/mol
Exact Mass1070.52
IUPAC Name12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C77H70N2OS/c1-73(2,3)47-29-37-51(38-30-47)78(52-39-31-48(32-40-52)74(4,5)6)63-45-62-70(71-67(63)57-23-15-19-27-65(57)80-71)69-61(77(62)59-25-17-13-21-55(59)56-22-14-18-26-60(56)77)46-64(72-68(69)58-24-16-20-28-66(58)81-72)79(53-41-33-49(34-42-53)75(7,8)9)54-43-35-50(36-44-54)76(10,11)12/h13-46H,1-12H3
InChIKeyWECKQXGLKGXCII-UHFFFAOYSA-N
XLogP22.43
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.49
LogP ≤ 522.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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 with MolForge

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Related Compounds

15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-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-12,18-diamine
CID 163692125
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine
CID 118688084
12-N,18-N,18-N-tris(4-tert-butylphenyl)-12-N-naphthalen-2-ylspiro[10,26-dioxaheptacyclo[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 162712218
9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis[4-(trimethyl-λ4-sulfanyl)phenyl]spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine
CID 130248084
N-(4-tert-butylphenyl)-N-(4-phenylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-15-amine
CID 129130281
12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-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-12,18-diamine
CID 126651779
12-N-(4-tert-butylphenyl)-18-N,18-N-diphenyl-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[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-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[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-naphthalen-2-yl-18-N,18-N-diphenyl-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[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,18-N-tris(4-tert-butylphenyl)-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[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 163642963
12-N,18-N-dinaphthalen-2-yl-12-N,18-N,15,15-tetraphenyl-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-12,18-diamine
CID 162711990
N-(4-tert-butylphenyl)-N-(2,4-diphenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-amine
CID 129130259
4-tert-butyl-N-(4-tert-butylphenyl)aniline;12,18-dibromospiro[10,26-dioxaheptacyclo[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-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,26-dioxaheptacyclo[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 160768217
16-N,16-N,22-N,22-N-tetrakis(4-tert-butylphenyl)spiro[5,31-dioxanonacyclo[18.15.0.02,18.03,15.04,12.06,11.023,35.024,32.025,30]pentatriaconta-1(35),2,4(12),6,8,10,13,15,17,20,22,24(32),25,27,29,33-hexadecaene-19,9'-fluorene]-16,22-diamine
CID 137493403
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

Frequently Asked Questions

What is the IUPAC name of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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 171732031) is 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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 CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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 WECKQXGLKGXCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H70N2OS/c1-73(2,3)47-29-37-51(38-30-47)78(52-39-31-48(32-40-52)74(4,5)6)63-45-62-70(71-67(63)57-23-15-19-27-65(57)80-71)69-61(77(62)59-25-17-13-21-55(59)56-22-14-18-26-60(56)77)46-64(72-68(69)58-24-16-20-28-66(58)81-72)79(53-41-33-49(34-42-53)75(7,8)9)54-43-35-50(36-44-54)76(10,11)12/h13-46H,1-12H3.
What are the key properties of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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 1071.49 g/mol, XLogP of 22.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)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 171732031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).