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

C63H47N — CID 153471005

IUPAC1,3,4-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
SMILES[2H]c1c([2H])c(N(c2c([2H])c([2H])c3c(c2[2H])C(c2ccccc2)(c2ccccc2)c2ccccc2-3)C2C=CC(c3cc4ccccc4c4ccccc34)=CC2)c([2H])c([2H])c1C1=CC=C(c2ccccc2)CC1
InChIInChI=1S/C63H47N/c1-4-16-44(17-5-1)45-28-30-46(31-29-45)47-32-36-52(37-33-47)64(53-38-34-48(35-39-53)60-42-49-18-10-11-23-55(49)56-24-12-13-25-57(56)60)54-40-41-59-58-26-14-15-27-61(58)63(62(59)43-54,50-19-6-2-7-20-50)51-21-8-3-9-22-51/h1-28,30,32-38,40-43,53H,29,31,39H2/i32D,33D,36D,37D,40D,41D,43D
InChIKeyJQSFFSSMZATZOM-HQUAPDBSSA-N
MW825.12 g/mol
LogP16.17
Rot. Bonds8

About 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

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 (PubChem CID 153471005) has the molecular formula C63H47N and a molecular weight of 825.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3,4-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
PubChem CID153471005
Molecular FormulaC63H47N
Molecular Weight825.12 g/mol
Exact Mass824.41
IUPAC Name1,3,4-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
SMILES[2H]c1c([2H])c(N(c2c([2H])c([2H])c3c(c2[2H])C(c2ccccc2)(c2ccccc2)c2ccccc2-3)C2C=CC(c3cc4ccccc4c4ccccc34)=CC2)c([2H])c([2H])c1C1=CC=C(c2ccccc2)CC1
InChIInChI=1S/C63H47N/c1-4-16-44(17-5-1)45-28-30-46(31-29-45)47-32-36-52(37-33-47)64(53-38-34-48(35-39-53)60-42-49-18-10-11-23-55(49)56-24-12-13-25-57(56)60)54-40-41-59-58-26-14-15-27-61(58)63(62(59)43-54,50-19-6-2-7-20-50)51-21-8-3-9-22-51/h1-28,30,32-38,40-43,53H,29,31,39H2/i32D,33D,36D,37D,40D,41D,43D
InChIKeyJQSFFSSMZATZOM-HQUAPDBSSA-N
XLogP16.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.12
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)cyclohexa-2,4-dien-1-yl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 170412956
N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-9,9-diphenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoren-2-amine
CID 134504581
1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 153471352
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
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
9,9-diphenyl-N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 153471240
9-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenanthrene
CID 123590616
N-(9,9-diphenylfluoren-4-yl)-9-methyl-9-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoren-2-amine
CID 126595186
N-(4-phenylphenyl)-N-[4-(4-triphenylen-1-ylphenyl)cyclohexa-2,4-dien-1-yl]phenanthren-9-amine
CID 153357645
N-(4-dibenzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-amine;ethane
CID 142481048
N-(4-phenanthren-9-ylphenyl)-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 142754283
N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine
CID 145280398

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(N(c2c([2H])c([2H])c3c(c2[2H])C(c2ccccc2)(c2ccccc2)c2ccccc2-3)C2C=CC(c3cc4ccccc4c4ccccc34)=CC2)c([2H])c([2H])c1C1=CC=C(c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is JQSFFSSMZATZOM-HQUAPDBSSA-N. The full InChI is InChI=1S/C63H47N/c1-4-16-44(17-5-1)45-28-30-46(31-29-45)47-32-36-52(37-33-47)64(53-38-34-48(35-39-53)60-42-49-18-10-11-23-55(49)56-24-12-13-25-57(56)60)54-40-41-59-58-26-14-15-27-61(58)63(62(59)43-54,50-19-6-2-7-20-50)51-21-8-3-9-22-51/h1-28,30,32-38,40-43,53H,29,31,39H2/i32D,33D,36D,37D,40D,41D,43D.
What are the key properties of 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?
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 has a molecular weight of 825.12 g/mol, XLogP of 16.17, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153471005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).