About (2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane
(2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane (PubChem CID 165094342) has the molecular formula C344H356F6N12O12S12
and a molecular weight of 5349.50 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane.
Frequently Asked Questions
What is the IUPAC name of (2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane?
The IUPAC name of (2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane (CID 165094342) is (2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane.
What is the SMILES notation for (2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane?
The canonical SMILES for (2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane is CF.CF.[C-]#[N+]C(C#N)=C1/C(=C/c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)-c3sc(-c4sc(/C=C6\C(=O)c7cc(F)c(F)cc7\C6=C(\C#N)[N+]#[C-])cc4OCC(CC)CCCC)cc3C5(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)s2)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)-c3sc(-c4sc(/C=C6\C(=O)c7ccccc7\C6=C(\C#N)[N+]#[C-])cc4OCC(CC)CCCC)cc3C5(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)s2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)-c3sc(-c4sc(/C=C6\C(=O)c7ccccc7\C6=C(\C#N)[N+]#[C-])cc4OCC(CC)CCCC)cc3C5(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)s2)C(=O)c2ccccc21.
What is the InChIKey of (2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane?
The InChIKey is XFZGFEWPUOVCLS-JGSDIMMUSA-N. The full InChI is InChI=1S/C114H114F4N4O4S4.2C114H118N4O4S4.2CH3F/c1-11-19-25-29-35-73-39-47-77(48-40-73)113(78-49-41-74(42-50-78)36-30-26-20-12-2)91-59-88-92(60-87(91)109-93(113)65-103(129-109)111-101(125-69-71(17-7)33-23-15-5)57-81(127-111)55-89-105(99(67-119)121-9)83-61-95(115)97(117)63-85(83)107(89)123)114(79-51-43-75(44-52-79)37-31-27-21-13-3,80-53-45-76(46-54-80)38-32-28-22-14-4)94-66-104(130-110(88)94)112-102(126-70-72(18-8)34-24-16-6)58-82(128-112)56-90-106(100(68-120)122-10)84-62-96(116)98(118)64-86(84)108(90)124;2*1-11-19-25-29-39-77-47-55-81(56-48-77)113(82-57-49-78(50-58-82)40-30-26-20-12-2)95-67-92-96(68-91(95)109-97(113)69-103(125-109)111-101(121-73-75(17-7)37-23-15-5)65-85(123-111)63-93-105(99(71-115)117-9)87-43-33-35-45-89(87)107(93)119)114(83-59-51-79(52-60-83)41-31-27-21-13-3,84-61-53-80(54-62-84)42-32-28-22-14-4)98-70-104(126-110(92)98)112-102(122-74-76(18-8)38-24-16-6)66-86(124-112)64-94-106(100(72-116)118-10)88-44-34-36-46-90(88)108(94)120;2*1-2/h39-66,71-72H,11-38,69-70H2,1-8H3;2*33-36,43-70,75-76H,11-32,37-42,73-74H2,1-8H3;2*1H3/b89-55-,90-56-,105-99+,106-100?;2*93-63-,94-64-,105-99+,106-100?;;.
What are the key properties of (2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane?
(2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane has a molecular weight of 5349.50 g/mol, XLogP of 99.35, 126 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;bis((2E)-2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile);fluoromethane is sourced from PubChem (CID 165094342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).