4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile

C71H46N4 — CID 88594465

About 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile

4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile (PubChem CID 88594465) has the molecular formula C71H46N4 and a molecular weight of 955.18 g/mol. Its IUPAC name is 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile
• PubChem CID: 88594465
• Molecular Formula: C71H46N4
• Molecular Weight: 955.18 g/mol
• Exact Mass: 954.37
• IUPAC Name: 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c4c(c5ccccc5c3c2)-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c5ccccc5)cc3)cc2C4(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C71H46N4/c1-73-56-32-40-60(41-33-56)74(58-36-28-52(29-37-58)50-16-6-2-7-17-50)61-42-44-65-67(46-61)63-24-14-15-25-64(63)69-66-45-43-62(47-68(66)71(70(65)69,54-20-10-4-11-21-54)55-22-12-5-13-23-55)75(57-34-26-49(48-72)27-35-57)59-38-30-53(31-39-59)51-18-8-3-9-19-51/h2-47H
• InChIKey: KZKQCEJFWNUXDH-UHFFFAOYSA-N
• XLogP: 19.05
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.18
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile?

The IUPAC name of 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile (CID 88594465) is 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile?

The canonical SMILES for 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c4c(c5ccccc5c3c2)-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c5ccccc5)cc3)cc2C4(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile?

The InChIKey is KZKQCEJFWNUXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H46N4/c1-73-56-32-40-60(41-33-56)74(58-36-28-52(29-37-58)50-16-6-2-7-17-50)61-42-44-65-67(46-61)63-24-14-15-25-64(63)69-66-45-43-62(47-68(66)71(70(65)69,54-20-10-4-11-21-54)55-22-12-5-13-23-55)75(57-34-26-49(48-72)27-35-57)59-38-30-53(31-39-59)51-18-8-3-9-19-51/h2-47H.

What are the key properties of 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile?

4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile has a molecular weight of 955.18 g/mol, XLogP of 19.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile is sourced from PubChem (CID 88594465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).