N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine

C55H41N — CID 153471310

IUPACN-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine
SMILES[2H]c1c([2H])c(N(C(=C)C(C=C)=C(C=C)C=C)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c([2H])c2c1-c1ccccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C55H41N/c1-5-39(6-2)46(7-3)38(4)56(44-27-20-22-40(35-44)52-36-41-21-14-15-28-47(41)48-29-16-17-30-49(48)52)45-33-34-51-50-31-18-19-32-53(50)55(54(51)37-45,42-23-10-8-11-24-42)43-25-12-9-13-26-43/h5-37H,1-4H2/i33D,34D,37D
InChIKeyKLDMADPLXZTBLI-MNVSFMHQSA-N
MW718.96 g/mol
LogP14.53
Rot. Bonds10

About N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine

N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine (PubChem CID 153471310) has the molecular formula C55H41N and a molecular weight of 718.96 g/mol. Its IUPAC name is N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine.

Molecular Properties

Compound NameN-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine
PubChem CID153471310
Molecular FormulaC55H41N
Molecular Weight718.96 g/mol
Exact Mass718.34
IUPAC NameN-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine
SMILES[2H]c1c([2H])c(N(C(=C)C(C=C)=C(C=C)C=C)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c([2H])c2c1-c1ccccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C55H41N/c1-5-39(6-2)46(7-3)38(4)56(44-27-20-22-40(35-44)52-36-41-21-14-15-28-47(41)48-29-16-17-30-49(48)52)45-33-34-51-50-31-18-19-32-53(50)55(54(51)37-45,42-23-10-8-11-24-42)43-25-12-9-13-26-43/h5-37H,1-4H2/i33D,34D,37D
InChIKeyKLDMADPLXZTBLI-MNVSFMHQSA-N
XLogP14.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.96
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 142614746
1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 153471352
N-(3-phenanthren-3-ylphenyl)-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 142614658
3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
CID 166034552
9,9-diphenyl-N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 153471240
N-(4-phenanthren-9-ylphenyl)-9,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]fluoren-2-amine
CID 153471387
9-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenanthrene
CID 123590616
2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
CID 171451704
N-(4-phenanthren-9-ylphenyl)-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 142754283
N-(3-naphthalen-1-ylphenyl)-9,9-diphenyl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine
CID 171451470
9-(9-phenylfluoren-9-yl)anthracene
CID 174477278
1,3,4-trideuterio-N-(4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)-9,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-(4-phenylcyclohexa-1,3-dien-1-yl)phenyl]fluoren-2-amine
CID 153471005

Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine?
The IUPAC name of N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine (CID 153471310) is N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine.
What is the SMILES notation for N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine?
The canonical SMILES for N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine is [2H]c1c([2H])c(N(C(=C)C(C=C)=C(C=C)C=C)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c([2H])c2c1-c1ccccc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine?
The InChIKey is KLDMADPLXZTBLI-MNVSFMHQSA-N. The full InChI is InChI=1S/C55H41N/c1-5-39(6-2)46(7-3)38(4)56(44-27-20-22-40(35-44)52-36-41-21-14-15-28-47(41)48-29-16-17-30-49(48)52)45-33-34-51-50-31-18-19-32-53(50)55(54(51)37-45,42-23-10-8-11-24-42)43-25-12-9-13-26-43/h5-37H,1-4H2/i33D,34D,37D.
What are the key properties of N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine?
N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine has a molecular weight of 718.96 g/mol, XLogP of 14.53, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(ethenyl)hexa-1,3,5-trien-2-yl]-1,3,4-trideuterio-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine is sourced from PubChem (CID 153471310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).