Question 1

What is the IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

Accepted Answer

The IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 172989488) is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.

Question 2

What is the SMILES notation for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

Accepted Answer

The canonical SMILES for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc4ccccc34)ccc2-c2cc3c(cc21)-c1ccc(-c2cccc4ccccc24)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccccc3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccccc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(F)ccc2-c2cc3c(cc21)-c1ccc(F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc3c(cc2c2c(F)c(F)c(F)c(F)c12)/c(=N\C#N)c1c(F)c(F)c(F)c(F)c13.[C-]#[N+]/N=c1\c2cc(-c3cccc4ccccc34)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc6ccccc56)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(-c3ccccc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccccc5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(F)ccc2c2cc3/c(=N/C#N)c4cc(F)ccc4c3cc12.

Question 3

What is the InChIKey of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

Accepted Answer

The InChIKey is SGCYQXCAZSNZQU-UMVDUFAOSA-N. The full InChI is InChI=1S/C46H22N4.C42H22N4.C38H18N4.C34H18N4.C26H8F2N4.C22H2F8N4.C22H8F2N4/c1-49-43(25-47)45-39-21-29(33-15-7-11-27-9-3-5-13-31(27)33)17-19-35(39)37-24-42-38(23-41(37)45)36-20-18-30(22-40(36)46(42)44(26-48)50-2)34-16-8-12-28-10-4-6-14-32(28)34;1-44-46-42-38-21-28(32-15-7-11-26-9-3-5-13-30(26)32)17-19-34(38)36-22-39-35(23-40(36)42)33-18-16-27(20-37(33)41(39)45-24-43)31-14-6-10-25-8-2-4-12-29(25)31;1-41-35(21-39)37-31-17-25(23-9-5-3-6-10-23)13-15-27(31)29-20-34-30(19-33(29)37)28-16-14-26(24-11-7-4-8-12-24)18-32(28)38(34)36(22-40)42-2;1-36-38-34-30-17-24(22-10-6-3-7-11-22)13-15-26(30)28-18-31-27(19-32(28)34)25-14-12-23(21-8-4-2-5-9-21)16-29(25)33(31)37-20-35;1-31-23(11-29)25-19-7-13(27)3-5-15(19)17-10-22-18(9-21(17)25)16-6-4-14(28)8-20(16)26(22)24(12-30)32-2;1-32-34-22-8-3-5-7(2-6(8)10-12(22)16(26)20(30)18(28)14(10)24)21(33-4-31)11-9(5)13(23)17(27)19(29)15(11)25;1-26-28-22-18-7-12(24)3-5-14(18)16-8-19-15(9-20(16)22)13-4-2-11(23)6-17(13)21(19)27-10-25/h3-24H;2-23H;3-20H;2-19H;3-10H;2-3H;2-9H/b45-43-,46-44+;45-41+,46-42+;37-35-,38-36+;37-33+,38-34+;25-23-,26-24+;33-21+,34-22-;27-21+,28-22+.

Question 4

What are the key properties of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

Accepted Answer

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 3481.49 g/mol, XLogP of 54.94, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 172989488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID	172989488
Molecular Formula	C230H98F12N28
Molecular Weight	3481.49 g/mol
Exact Mass	3478.83
IUPAC Name	(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-difluoroindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-diphenylindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-dinaphthalen-1-ylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-2,8-diphenylindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES	[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc4ccccc34)ccc2-c2cc3c(cc21)-c1ccc(-c2cccc4ccccc24)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccccc3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccccc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(F)ccc2-c2cc3c(cc21)-c1ccc(F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc3c(cc2c2c(F)c(F)c(F)c(F)c12)/c(=N\C#N)c1c(F)c(F)c(F)c(F)c13.[C-]#[N+]/N=c1\c2cc(-c3cccc4ccccc34)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc6ccccc56)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(-c3ccccc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccccc5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(F)ccc2c2cc3/c(=N/C#N)c4cc(F)ccc4c3cc12
InChI	InChI=1S/C46H22N4.C42H22N4.C38H18N4.C34H18N4.C26H8F2N4.C22H2F8N4.C22H8F2N4/c1-49-43(25-47)45-39-21-29(33-15-7-11-27-9-3-5-13-31(27)33)17-19-35(39)37-24-42-38(23-41(37)45)36-20-18-30(22-40(36)46(42)44(26-48)50-2)34-16-8-12-28-10-4-6-14-32(28)34;1-44-46-42-38-21-28(32-15-7-11-26-9-3-5-13-30(26)32)17-19-34(38)36-22-39-35(23-40(36)42)33-18-16-27(20-37(33)41(39)45-24-43)31-14-6-10-25-8-2-4-12-29(25)31;1-41-35(21-39)37-31-17-25(23-9-5-3-6-10-23)13-15-27(31)29-20-34-30(19-33(29)37)28-16-14-26(24-11-7-4-8-12-24)18-32(28)38(34)36(22-40)42-2;1-36-38-34-30-17-24(22-10-6-3-7-11-22)13-15-26(30)28-18-31-27(19-32(28)34)25-14-12-23(21-8-4-2-5-9-21)16-29(25)33(31)37-20-35;1-31-23(11-29)25-19-7-13(27)3-5-15(19)17-10-22-18(9-21(17)25)16-6-4-14(28)8-20(16)26(22)24(12-30)32-2;1-32-34-22-8-3-5-7(2-6(8)10-12(22)16(26)20(30)18(28)14(10)24)21(33-4-31)11-9(5)13(23)17(27)19(29)15(11)25;1-26-28-22-18-7-12(24)3-5-14(18)16-8-19-15(9-20(16)22)13-4-2-11(23)6-17(13)21(19)27-10-25/h3-24H;2-23H;3-20H;2-19H;3-10H;2-3H;2-9H/b45-43-,46-44+;45-41+,46-42+;37-35-,38-36+;37-33+,38-34+;25-23-,26-24+;33-21+,34-22-;27-21+,28-22+
InChIKey	SGCYQXCAZSNZQU-UMVDUFAOSA-N
XLogP	54.94
TPSA	380.38 Å²
H-Bond Donors
H-Bond Acceptors	18
Rotatable Bonds	8
Heavy Atoms	270
Complexity	—

Rule	Value
MW ≤ 500	3481.49
LogP ≤ 5	54.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions