2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile

C166H82N20O2 — CID 158661639

About 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile

2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile (PubChem CID 158661639) has the molecular formula C166H82N20O2 and a molecular weight of 2388.62 g/mol. Its IUPAC name is 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 158661639
• Molecular Formula: C166H82N20O2
• Molecular Weight: 2388.62 g/mol
• Exact Mass: 2386.69
• IUPAC Name: 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)c([N+]#[C-])c1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2c3ccccc3ccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4cccc5c4c(cc32)-c2ccccc2-5)c(C#N)c([N+]#[C-])c1-n1c2ccccc2c2c3cccc4c3c(cc21)-c1ccccc1-4.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C#N)c([N+]#[C-])c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C66H38N8.C54H24N6.C46H20N6O2/c1-69-63-55(41-67)65(73-57-37-33-49(71(45-21-7-3-8-22-45)46-23-9-4-10-24-46)39-53(57)61-51-29-17-15-19-43(51)31-35-59(61)73)56(42-68)64(70-2)66(63)74-58-38-34-50(72(47-25-11-5-12-26-47)48-27-13-6-14-28-48)40-54(58)62-52-30-18-16-20-44(52)32-36-60(62)74;1-57-51-41(27-55)53(59-43-23-9-7-17-35(43)49-37-21-11-19-33-29-13-3-5-15-31(29)39(47(33)37)25-45(49)59)42(28-56)52(58-2)54(51)60-44-24-10-8-18-36(44)50-38-22-12-20-34-30-14-4-6-16-32(30)40(48(34)38)26-46(50)60;1-49-41-31(23-47)43(51-33-15-7-3-13-29(33)39-35(51)21-19-27-25-11-5-9-17-37(25)53-45(27)39)32(24-48)42(50-2)44(41)52-34-16-8-4-14-30(34)40-36(52)22-20-28-26-12-6-10-18-38(26)54-46(28)40/h3-40H;3-26H;3-22H
• InChIKey: ICVGQBTUEJDBMS-UHFFFAOYSA-N
• XLogP: 44.82
• TPSA: 231.24 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2388.62
LogP ≤ 5	44.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile (CID 158661639) is 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)c([N+]#[C-])c1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2c3ccccc3ccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4cccc5c4c(cc32)-c2ccccc2-5)c(C#N)c([N+]#[C-])c1-n1c2ccccc2c2c3cccc4c3c(cc21)-c1ccccc1-4.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C#N)c([N+]#[C-])c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile?

The InChIKey is ICVGQBTUEJDBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N8.C54H24N6.C46H20N6O2/c1-69-63-55(41-67)65(73-57-37-33-49(71(45-21-7-3-8-22-45)46-23-9-4-10-24-46)39-53(57)61-51-29-17-15-19-43(51)31-35-59(61)73)56(42-68)64(70-2)66(63)74-58-38-34-50(72(47-25-11-5-12-26-47)48-27-13-6-14-28-48)40-54(58)62-52-30-18-16-20-44(52)32-36-60(62)74;1-57-51-41(27-55)53(59-43-23-9-7-17-35(43)49-37-21-11-19-33-29-13-3-5-15-31(29)39(47(33)37)25-45(49)59)42(28-56)52(58-2)54(51)60-44-24-10-8-18-36(44)50-38-22-12-20-34-30-14-4-6-16-32(30)40(48(34)38)26-46(50)60;1-49-41-31(23-47)43(51-33-15-7-3-13-29(33)39-35(51)21-19-27-25-11-5-9-17-37(25)53-45(27)39)32(24-48)42(50-2)44(41)52-34-16-8-4-14-30(34)40-36(52)22-20-28-26-12-6-10-18-38(26)54-46(28)40/h3-40H;3-26H;3-22H.

What are the key properties of 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile?

2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile has a molecular weight of 2388.62 g/mol, XLogP of 44.82, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 158661639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).