9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine

C71H52N2 — CID 58883905

About 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine

9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine (PubChem CID 58883905) has the molecular formula C71H52N2 and a molecular weight of 933.21 g/mol. Its IUPAC name is 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine.

Molecular Properties

• Compound Name: 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine
• PubChem CID: 58883905
• Molecular Formula: C71H52N2
• Molecular Weight: 933.21 g/mol
• Exact Mass: 932.41
• IUPAC Name: 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine
• SMILES: CC1(C)c2cc(N(c3ccc(/C=C/c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)ccc2-c2ccc(N(c3ccc(/C=C/c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)cc21
• InChI: InChI=1S/C71H52N2/c1-71(2)67-47-57(72(55-37-33-51(34-38-55)31-29-49-17-5-3-6-18-49)69-45-53-21-9-11-23-59(53)61-25-13-15-27-65(61)69)41-43-63(67)64-44-42-58(48-68(64)71)73(56-39-35-52(36-40-56)32-30-50-19-7-4-8-20-50)70-46-54-22-10-12-24-60(54)62-26-14-16-28-66(62)70/h3-48H,1-2H3/b31-29+,32-30+
• InChIKey: JIGHBDWCWWCHMQ-JWTBXLROSA-N
• XLogP: 19.89
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.21
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine?

The IUPAC name of 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine (CID 58883905) is 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine.

What is the SMILES notation for 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine?

The canonical SMILES for 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine is CC1(C)c2cc(N(c3ccc(/C=C/c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)ccc2-c2ccc(N(c3ccc(/C=C/c4ccccc4)cc3)c3cc4ccccc4c4ccccc34)cc21.

What is the InChIKey of 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine?

The InChIKey is JIGHBDWCWWCHMQ-JWTBXLROSA-N. The full InChI is InChI=1S/C71H52N2/c1-71(2)67-47-57(72(55-37-33-51(34-38-55)31-29-49-17-5-3-6-18-49)69-45-53-21-9-11-23-59(53)61-25-13-15-27-65(61)69)41-43-63(67)64-44-42-58(48-68(64)71)73(56-39-35-52(36-40-56)32-30-50-19-7-4-8-20-50)70-46-54-22-10-12-24-60(54)62-26-14-16-28-66(62)70/h3-48H,1-2H3/b31-29+,32-30+.

What are the key properties of 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine?

9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine has a molecular weight of 933.21 g/mol, XLogP of 19.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-2-N,7-N-di(phenanthren-9-yl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine is sourced from PubChem (CID 58883905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).