3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile

C126H74N8O4 — CID 146526426

About 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile

3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile (PubChem CID 146526426) has the molecular formula C126H74N8O4 and a molecular weight of 1764.03 g/mol. Its IUPAC name is 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile
• PubChem CID: 146526426
• Molecular Formula: C126H74N8O4
• Molecular Weight: 1764.03 g/mol
• Exact Mass: 1762.58
• IUPAC Name: 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile
• SMILES: N#Cc1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4cccc(-c5cc(C#N)cc(N(c6ccccc6)c6cc7c(c8c6oc6ccccc68)-c6c(cc(N(c8ccccc8)c8cccc(C#N)c8)c8c6oc6ccccc68)C7(c6ccccc6)c6ccccc6)c5)c4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C126H74N8O4/c127-75-79-58-62-92(63-59-79)131(89-42-16-5-17-43-89)107-73-101-117(115-99-52-24-28-56-111(99)135-121(107)115)120-104(125(101,85-34-8-1-9-35-85)86-36-10-2-11-37-86)72-106(114-98-51-23-27-55-110(98)138-124(114)120)133(93-64-60-80(76-128)61-65-93)95-49-31-33-83(69-95)84-66-82(78-130)68-96(70-84)134(91-46-20-7-21-47-91)108-74-102-118(116-100-53-25-29-57-112(100)136-122(108)116)119-103(126(102,87-38-12-3-13-39-87)88-40-14-4-15-41-88)71-105(113-97-50-22-26-54-109(97)137-123(113)119)132(90-44-18-6-19-45-90)94-48-30-32-81(67-94)77-129/h1-74H
• InChIKey: IUBUVDVCBRRUHL-UHFFFAOYSA-N
• XLogP: 33.04
• TPSA: 160.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.03
LogP ≤ 5	33.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile?

The IUPAC name of 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile (CID 146526426) is 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile.

What is the SMILES notation for 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile?

The canonical SMILES for 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile is N#Cc1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4cccc(-c5cc(C#N)cc(N(c6ccccc6)c6cc7c(c8c6oc6ccccc68)-c6c(cc(N(c8ccccc8)c8cccc(C#N)c8)c8c6oc6ccccc68)C7(c6ccccc6)c6ccccc6)c5)c4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile?

The InChIKey is IUBUVDVCBRRUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H74N8O4/c127-75-79-58-62-92(63-59-79)131(89-42-16-5-17-43-89)107-73-101-117(115-99-52-24-28-56-111(99)135-121(107)115)120-104(125(101,85-34-8-1-9-35-85)86-36-10-2-11-37-86)72-106(114-98-51-23-27-55-110(98)138-124(114)120)133(93-64-60-80(76-128)61-65-93)95-49-31-33-83(69-95)84-66-82(78-130)68-96(70-84)134(91-46-20-7-21-47-91)108-74-102-118(116-100-53-25-29-57-112(100)136-122(108)116)119-103(126(102,87-38-12-3-13-39-87)88-40-14-4-15-41-88)71-105(113-97-50-22-26-54-109(97)137-123(113)119)132(90-44-18-6-19-45-90)94-48-30-32-81(67-94)77-129/h1-74H.

What are the key properties of 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile?

3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile has a molecular weight of 1764.03 g/mol, XLogP of 33.04, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile is sourced from PubChem (CID 146526426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).