4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile

C56H46N4OSi2 — CID 140886234

About 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile

4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile (PubChem CID 140886234) has the molecular formula C56H46N4OSi2 and a molecular weight of 847.18 g/mol. Its IUPAC name is 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile
• PubChem CID: 140886234
• Molecular Formula: C56H46N4OSi2
• Molecular Weight: 847.18 g/mol
• Exact Mass: 846.32
• IUPAC Name: 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc([Si](C)(C)C)cc4c2c-3cc2c3cc([Si](C)(C)C)ccc3c(N(c3ccccc3)c3ccc(C#N)cc3)cc42)cc1
• InChI: InChI=1S/C56H46N4OSi2/c1-58-38-20-24-41(25-21-38)59(39-14-10-8-11-15-39)43-26-28-47-52-34-49-48-31-44(62(2,3)4)27-29-46(48)53(60(40-16-12-9-13-17-40)42-22-18-37(36-57)19-23-42)35-50(49)51-32-45(63(5,6)7)33-55(56(51)52)61-54(47)30-43/h8-35H,2-7H3
• InChIKey: ABWYXBDELTVQBS-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.18
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile?

The IUPAC name of 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile (CID 140886234) is 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile?

The canonical SMILES for 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc([Si](C)(C)C)cc4c2c-3cc2c3cc([Si](C)(C)C)ccc3c(N(c3ccccc3)c3ccc(C#N)cc3)cc42)cc1.

What is the InChIKey of 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile?

The InChIKey is ABWYXBDELTVQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4OSi2/c1-58-38-20-24-41(25-21-38)59(39-14-10-8-11-15-39)43-26-28-47-52-34-49-48-31-44(62(2,3)4)27-29-46(48)53(60(40-16-12-9-13-17-40)42-22-18-37(36-57)19-23-42)35-50(49)51-32-45(63(5,6)7)33-55(56(51)52)61-54(47)30-43/h8-35H,2-7H3.

What are the key properties of 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile?

4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile has a molecular weight of 847.18 g/mol, XLogP of 15.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile is sourced from PubChem (CID 140886234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).