2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate

C86H88N8O7 — CID 139213458

IUPAC2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4CCCCCCn3cc(CCCOc4cc([N+](=O)[O-])ccc4/N=N/c4ccc(N(CCOC(=O)c5cccc6ccccc56)CCOC(=O)c5cccc6ccccc56)cc4)nn3)cc21
InChIInChI=1S/C86H88N8O7/c1-3-5-7-19-49-86(50-20-8-6-4-2)78-37-17-15-33-72(78)73-46-39-65(59-79(73)86)64-40-48-82-77(58-64)74-34-16-18-38-81(74)93(82)52-22-10-9-21-51-92-61-67(88-90-92)30-25-55-99-83-60-69(94(97)98)45-47-80(83)89-87-66-41-43-68(44-42-66)91(53-56-100-84(95)75-35-23-28-62-26-11-13-31-70(62)75)54-57-101-85(96)76-36-24-29-63-27-12-14-32-71(63)76/h11-18,23-24,26-29,31-48,58-61H,3-10,19-22,25,30,49-57H2,1-2H3/b89-87+
InChIKeyOHACODOCBSBRQW-MHRQORIBSA-N
MW1345.70 g/mol
LogP21.68
Rot. Bonds35

About 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate

2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate (PubChem CID 139213458) has the molecular formula C86H88N8O7 and a molecular weight of 1345.70 g/mol. Its IUPAC name is 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate
PubChem CID139213458
Molecular FormulaC86H88N8O7
Molecular Weight1345.70 g/mol
Exact Mass1344.68
IUPAC Name2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4CCCCCCn3cc(CCCOc4cc([N+](=O)[O-])ccc4/N=N/c4ccc(N(CCOC(=O)c5cccc6ccccc56)CCOC(=O)c5cccc6ccccc56)cc4)nn3)cc21
InChIInChI=1S/C86H88N8O7/c1-3-5-7-19-49-86(50-20-8-6-4-2)78-37-17-15-33-72(78)73-46-39-65(59-79(73)86)64-40-48-82-77(58-64)74-34-16-18-38-81(74)93(82)52-22-10-9-21-51-92-61-67(88-90-92)30-25-55-99-83-60-69(94(97)98)45-47-80(83)89-87-66-41-43-68(44-42-66)91(53-56-100-84(95)75-35-23-28-62-26-11-13-31-70(62)75)54-57-101-85(96)76-36-24-29-63-27-12-14-32-71(63)76/h11-18,23-24,26-29,31-48,58-61H,3-10,19-22,25,30,49-57H2,1-2H3/b89-87+
InChIKeyOHACODOCBSBRQW-MHRQORIBSA-N
XLogP21.68
TPSA168.57 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.70
LogP ≤ 521.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate with MolForge

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Related Compounds

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9-(9,9-dihexylfluoren-2-yl)anthracene
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate?
The IUPAC name of 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate (CID 139213458) is 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate.
What is the SMILES notation for 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate?
The canonical SMILES for 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4CCCCCCn3cc(CCCOc4cc([N+](=O)[O-])ccc4/N=N/c4ccc(N(CCOC(=O)c5cccc6ccccc56)CCOC(=O)c5cccc6ccccc56)cc4)nn3)cc21.
What is the InChIKey of 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate?
The InChIKey is OHACODOCBSBRQW-MHRQORIBSA-N. The full InChI is InChI=1S/C86H88N8O7/c1-3-5-7-19-49-86(50-20-8-6-4-2)78-37-17-15-33-72(78)73-46-39-65(59-79(73)86)64-40-48-82-77(58-64)74-34-16-18-38-81(74)93(82)52-22-10-9-21-51-92-61-67(88-90-92)30-25-55-99-83-60-69(94(97)98)45-47-80(83)89-87-66-41-43-68(44-42-66)91(53-56-100-84(95)75-35-23-28-62-26-11-13-31-70(62)75)54-57-101-85(96)76-36-24-29-63-27-12-14-32-71(63)76/h11-18,23-24,26-29,31-48,58-61H,3-10,19-22,25,30,49-57H2,1-2H3/b89-87+.
What are the key properties of 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate?
2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate has a molecular weight of 1345.70 g/mol, XLogP of 21.68, 35 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate is sourced from PubChem (CID 139213458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).