octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate

C105H120N4O4S6 — CID 140841521

IUPACoctyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C/c1cc(CCCCCC)c(-c2ccc(-c3sc(-c4ccc5c(c4)[C@@]4(c6cc(-c7cc(CCCCCC)c(-c8ccc(-c9sc(/C=C(/C#N)C(=O)OCCCCCCCC)cc9CCCCCC)s8)s7)ccc6-c6nc7ccccc7nc6-5)c5ccccc5[C@H]5CCCCC54)cc3CCCCCC)s2)s1)C(=O)OCCCCCCCC
InChIInChI=1S/C105H120N4O4S6/c1-8-14-20-26-28-40-60-112-103(110)77(70-106)64-78-62-73(42-30-22-16-10-3)99(114-78)91-56-58-93(116-91)101-75(44-32-24-18-12-5)67-95(118-101)71-52-54-82-86(65-71)105(84-48-36-34-46-80(84)81-47-35-37-49-85(81)105)87-66-72(53-55-83(87)98-97(82)108-88-50-38-39-51-89(88)109-98)96-68-76(45-33-25-19-13-6)102(119-96)94-59-57-92(117-94)100-74(43-31-23-17-11-4)63-79(115-100)69-90(107-7)104(111)113-61-41-29-27-21-15-9-2/h34,36,38-39,46,48,50-59,62-69,81,85H,8-33,35,37,40-45,47,49,60-61H2,1-6H3/b77-64-,90-69+/t81-,85?,105+/m1/s1
InChIKeyPKUSLXLCNZZJFU-GOWVNVJRSA-N
MW1694.54 g/mol
LogP32.74
Rot. Bonds44

About octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate

octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate (PubChem CID 140841521) has the molecular formula C105H120N4O4S6 and a molecular weight of 1694.54 g/mol. Its IUPAC name is octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameoctyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate
PubChem CID140841521
Molecular FormulaC105H120N4O4S6
Molecular Weight1694.54 g/mol
Exact Mass1692.76
IUPAC Nameoctyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C/c1cc(CCCCCC)c(-c2ccc(-c3sc(-c4ccc5c(c4)[C@@]4(c6cc(-c7cc(CCCCCC)c(-c8ccc(-c9sc(/C=C(/C#N)C(=O)OCCCCCCCC)cc9CCCCCC)s8)s7)ccc6-c6nc7ccccc7nc6-5)c5ccccc5[C@H]5CCCCC54)cc3CCCCCC)s2)s1)C(=O)OCCCCCCCC
InChIInChI=1S/C105H120N4O4S6/c1-8-14-20-26-28-40-60-112-103(110)77(70-106)64-78-62-73(42-30-22-16-10-3)99(114-78)91-56-58-93(116-91)101-75(44-32-24-18-12-5)67-95(118-101)71-52-54-82-86(65-71)105(84-48-36-34-46-80(84)81-47-35-37-49-85(81)105)87-66-72(53-55-83(87)98-97(82)108-88-50-38-39-51-89(88)109-98)96-68-76(45-33-25-19-13-6)102(119-96)94-59-57-92(117-94)100-74(43-31-23-17-11-4)63-79(115-100)69-90(107-7)104(111)113-61-41-29-27-21-15-9-2/h34,36,38-39,46,48,50-59,62-69,81,85H,8-33,35,37,40-45,47,49,60-61H2,1-6H3/b77-64-,90-69+/t81-,85?,105+/m1/s1
InChIKeyPKUSLXLCNZZJFU-GOWVNVJRSA-N
XLogP32.74
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.54
LogP ≤ 532.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 123211704
octyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 102229301
2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 90162953
(Z)-3-[5-[5-[4-[bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 142705449
(Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 140738675
(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 58419440
(E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 160615406
(Z)-3-[5-[5-[5-[4-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 90162948
(Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid
CID 177469835
(Z)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123436309
octyl (E)-2-cyano-3-[5-[5-[5-[2-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]furo[2,3-f][1]benzofuran-6-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]prop-2-enoate
CID 102359154
3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene
CID 11136835

Frequently Asked Questions

What is the IUPAC name of octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate (CID 140841521) is octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate is [C-]#[N+]/C(=C/c1cc(CCCCCC)c(-c2ccc(-c3sc(-c4ccc5c(c4)[C@@]4(c6cc(-c7cc(CCCCCC)c(-c8ccc(-c9sc(/C=C(/C#N)C(=O)OCCCCCCCC)cc9CCCCCC)s8)s7)ccc6-c6nc7ccccc7nc6-5)c5ccccc5[C@H]5CCCCC54)cc3CCCCCC)s2)s1)C(=O)OCCCCCCCC.
What is the InChIKey of octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is PKUSLXLCNZZJFU-GOWVNVJRSA-N. The full InChI is InChI=1S/C105H120N4O4S6/c1-8-14-20-26-28-40-60-112-103(110)77(70-106)64-78-62-73(42-30-22-16-10-3)99(114-78)91-56-58-93(116-91)101-75(44-32-24-18-12-5)67-95(118-101)71-52-54-82-86(65-71)105(84-48-36-34-46-80(84)81-47-35-37-49-85(81)105)87-66-72(53-55-83(87)98-97(82)108-88-50-38-39-51-89(88)109-98)96-68-76(45-33-25-19-13-6)102(119-96)94-59-57-92(117-94)100-74(43-31-23-17-11-4)63-79(115-100)69-90(107-7)104(111)113-61-41-29-27-21-15-9-2/h34,36,38-39,46,48,50-59,62-69,81,85H,8-33,35,37,40-45,47,49,60-61H2,1-6H3/b77-64-,90-69+/t81-,85?,105+/m1/s1.
What are the key properties of octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate?
octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 1694.54 g/mol, XLogP of 32.74, 44 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 140841521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).