9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine

C126H104N6 — CID 22886967

About 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine

9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine (PubChem CID 22886967) has the molecular formula C126H104N6 and a molecular weight of 1702.26 g/mol. Its IUPAC name is 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine.

Molecular Properties

• Compound Name: 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine
• PubChem CID: 22886967
• Molecular Formula: C126H104N6
• Molecular Weight: 1702.26 g/mol
• Exact Mass: 1700.83
• IUPAC Name: 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc(C3CC(c4ccc(N(c5ccc(C6CC(c7ccc(N(c8ccccc8)c8ccccc8)cc7)C6)cc5)c5c6ccccc6c(N(c6ccc(C7CC(c8ccc(N(c9ccccc9)c9ccccc9)cc8)C7)cc6)c6ccc(C7CC(c8ccc(N(c9ccccc9)c9ccccc9)cc8)C7)cc6)c6ccccc56)cc4)C3)cc2)cc1
• InChI: InChI=1S/C126H104N6/c1-9-29-105(30-10-1)127(106-31-11-2-12-32-106)113-65-49-89(50-66-113)97-81-101(82-97)93-57-73-117(74-58-93)131(118-75-59-94(60-76-118)102-83-98(84-102)90-51-67-114(68-52-90)128(107-33-13-3-14-34-107)108-35-15-4-16-36-108)125-121-45-25-27-47-123(121)126(124-48-28-26-46-122(124)125)132(119-77-61-95(62-78-119)103-85-99(86-103)91-53-69-115(70-54-91)129(109-37-17-5-18-38-109)110-39-19-6-20-40-110)120-79-63-96(64-80-120)104-87-100(88-104)92-55-71-116(72-56-92)130(111-41-21-7-22-42-111)112-43-23-8-24-44-112/h1-80,97-104H,81-88H2
• InChIKey: JJQSGHSAWJKVKO-UHFFFAOYSA-N
• XLogP: 35.46
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1702.26
LogP ≤ 5	35.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine?

The IUPAC name of 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine (CID 22886967) is 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine.

What is the SMILES notation for 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine?

The canonical SMILES for 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine is c1ccc(N(c2ccccc2)c2ccc(C3CC(c4ccc(N(c5ccc(C6CC(c7ccc(N(c8ccccc8)c8ccccc8)cc7)C6)cc5)c5c6ccccc6c(N(c6ccc(C7CC(c8ccc(N(c9ccccc9)c9ccccc9)cc8)C7)cc6)c6ccc(C7CC(c8ccc(N(c9ccccc9)c9ccccc9)cc8)C7)cc6)c6ccccc56)cc4)C3)cc2)cc1.

What is the InChIKey of 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine?

The InChIKey is JJQSGHSAWJKVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H104N6/c1-9-29-105(30-10-1)127(106-31-11-2-12-32-106)113-65-49-89(50-66-113)97-81-101(82-97)93-57-73-117(74-58-93)131(118-75-59-94(60-76-118)102-83-98(84-102)90-51-67-114(68-52-90)128(107-33-13-3-14-34-107)108-35-15-4-16-36-108)125-121-45-25-27-47-123(121)126(124-48-28-26-46-122(124)125)132(119-77-61-95(62-78-119)103-85-99(86-103)91-53-69-115(70-54-91)129(109-37-17-5-18-38-109)110-39-19-6-20-40-110)120-79-63-96(64-80-120)104-87-100(88-104)92-55-71-116(72-56-92)130(111-41-21-7-22-42-111)112-43-23-8-24-44-112/h1-80,97-104H,81-88H2.

What are the key properties of 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine?

9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine has a molecular weight of 1702.26 g/mol, XLogP of 35.46, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine is sourced from PubChem (CID 22886967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).