N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine

C73H78N2 — CID 88943061

About N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine

N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine (PubChem CID 88943061) has the molecular formula C73H78N2 and a molecular weight of 983.44 g/mol. Its IUPAC name is N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine
• PubChem CID: 88943061
• Molecular Formula: C73H78N2
• Molecular Weight: 983.44 g/mol
• Exact Mass: 982.62
• IUPAC Name: N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine
• SMILES: CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(Nc3ccc(-c4c5ccccc5c(-c5ccc(Nc6cccc(CCCCCCCCc7ccc8c(c7)CC8)c6)cc5)c5ccccc45)cc3)cc21
• InChI: InChI=1S/C73H78N2/c1-3-5-7-21-48-73(49-22-8-6-4-2)69-33-20-19-28-63(69)64-47-46-62(52-70(64)73)75-60-44-40-57(41-45-60)72-67-31-17-15-29-65(67)71(66-30-16-18-32-68(66)72)56-38-42-59(43-39-56)74-61-27-23-26-53(51-61)24-13-11-9-10-12-14-25-54-34-35-55-36-37-58(55)50-54/h15-20,23,26-35,38-47,50-52,74-75H,3-14,21-22,24-25,36-37,48-49H2,1-2H3
• InChIKey: USEJWHCNTIWKPF-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.44
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine?

The IUPAC name of N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine (CID 88943061) is N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine.

What is the SMILES notation for N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine?

The canonical SMILES for N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(Nc3ccc(-c4c5ccccc5c(-c5ccc(Nc6cccc(CCCCCCCCc7ccc8c(c7)CC8)c6)cc5)c5ccccc45)cc3)cc21.

What is the InChIKey of N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine?

The InChIKey is USEJWHCNTIWKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78N2/c1-3-5-7-21-48-73(49-22-8-6-4-2)69-33-20-19-28-63(69)64-47-46-62(52-70(64)73)75-60-44-40-57(41-45-60)72-67-31-17-15-29-65(67)71(66-30-16-18-32-68(66)72)56-38-42-59(43-39-56)74-61-27-23-26-53(51-61)24-13-11-9-10-12-14-25-54-34-35-55-36-37-58(55)50-54/h15-20,23,26-35,38-47,50-52,74-75H,3-14,21-22,24-25,36-37,48-49H2,1-2H3.

What are the key properties of N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine?

N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine has a molecular weight of 983.44 g/mol, XLogP of 21.25, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[10-[4-[3-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]anilino]phenyl]anthracen-9-yl]phenyl]-9,9-dihexylfluoren-2-amine is sourced from PubChem (CID 88943061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).