6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine

C126H98N2 — CID 138667164

About 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine

6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine (PubChem CID 138667164) has the molecular formula C126H98N2 and a molecular weight of 1640.18 g/mol. Its IUPAC name is 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
• PubChem CID: 138667164
• Molecular Formula: C126H98N2
• Molecular Weight: 1640.18 g/mol
• Exact Mass: 1638.77
• IUPAC Name: 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
• SMILES: Cc1cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc(C)c1-c1ccc(N(c2ccc3ccccc3c2)c2cc3c4ccccc4c(N(c4ccc(-c5c(C)cc(-c6ccc7c(c6)C(C)(C)c6cc(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)ccc6-7)cc5C)cc4)c4ccc5ccccc5c4)cc3c3ccccc23)cc1
• InChI: InChI=1S/C126H98N2/c1-75-61-91(89-47-59-105-103-57-45-87(69-115(103)125(9,10)117(105)71-89)85-43-55-101-99-31-21-23-35-111(99)123(5,6)113(101)67-85)62-76(2)121(75)81-39-49-93(50-40-81)127(95-53-37-79-25-13-15-27-83(79)65-95)119-73-109-98-30-18-20-34-108(98)120(74-110(109)97-29-17-19-33-107(97)119)128(96-54-38-80-26-14-16-28-84(80)66-96)94-51-41-82(42-52-94)122-77(3)63-92(64-78(122)4)90-48-60-106-104-58-46-88(70-116(104)126(11,12)118(106)72-90)86-44-56-102-100-32-22-24-36-112(100)124(7,8)114(102)68-86/h13-74H,1-12H3
• InChIKey: KSJNAAYONXONGF-UHFFFAOYSA-N
• XLogP: 34.85
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1640.18
LogP ≤ 5	34.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine (CID 138667164) is 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine is Cc1cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc(C)c1-c1ccc(N(c2ccc3ccccc3c2)c2cc3c4ccccc4c(N(c4ccc(-c5c(C)cc(-c6ccc7c(c6)C(C)(C)c6cc(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)ccc6-7)cc5C)cc4)c4ccc5ccccc5c4)cc3c3ccccc23)cc1.

What is the InChIKey of 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?

The InChIKey is KSJNAAYONXONGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H98N2/c1-75-61-91(89-47-59-105-103-57-45-87(69-115(103)125(9,10)117(105)71-89)85-43-55-101-99-31-21-23-35-111(99)123(5,6)113(101)67-85)62-76(2)121(75)81-39-49-93(50-40-81)127(95-53-37-79-25-13-15-27-83(79)65-95)119-73-109-98-30-18-20-34-108(98)120(74-110(109)97-29-17-19-33-107(97)119)128(96-54-38-80-26-14-16-28-84(80)66-96)94-51-41-82(42-52-94)122-77(3)63-92(64-78(122)4)90-48-60-106-104-58-46-88(70-116(104)126(11,12)118(106)72-90)86-44-56-102-100-32-22-24-36-112(100)124(7,8)114(102)68-86/h13-74H,1-12H3.

What are the key properties of 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?

6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine has a molecular weight of 1640.18 g/mol, XLogP of 34.85, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-bis[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine is sourced from PubChem (CID 138667164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).