1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine

C45H31N — CID 153471352

IUPAC1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine
SMILES[2H]c1c([2H])c2c(c([2H])c1Nc1ccc(-c3cc4ccccc4c4ccccc34)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C45H31N/c1-3-14-33(15-4-1)45(34-16-5-2-6-17-34)43-22-12-11-21-40(43)41-28-27-36(30-44(41)45)46-35-25-23-31(24-26-35)42-29-32-13-7-8-18-37(32)38-19-9-10-20-39(38)42/h1-30,46H/i27D,28D,30D
InChIKeyBYITXUXOTDFPHL-OBEMDJKPSA-N
MW588.77 g/mol
LogP11.77
Rot. Bonds5

About 1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine

1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine (PubChem CID 153471352) has the molecular formula C45H31N and a molecular weight of 588.77 g/mol. Its IUPAC name is 1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine.

Molecular Properties

Compound Name1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine
PubChem CID153471352
Molecular FormulaC45H31N
Molecular Weight588.77 g/mol
Exact Mass588.26
IUPAC Name1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine
SMILES[2H]c1c([2H])c2c(c([2H])c1Nc1ccc(-c3cc4ccccc4c4ccccc34)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C45H31N/c1-3-14-33(15-4-1)45(34-16-5-2-6-17-34)43-22-12-11-21-40(43)41-28-27-36(30-44(41)45)46-35-25-23-31(24-26-35)42-29-32-13-7-8-18-37(32)38-19-9-10-20-39(38)42/h1-30,46H/i27D,28D,30D
InChIKeyBYITXUXOTDFPHL-OBEMDJKPSA-N
XLogP11.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenanthrene
CID 123590616
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-chloro-2-(9,9-diphenylfluoren-3-yl)phenyl]phenanthrene
CID 139546670
3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
CID 166034552
4-phenyl-N-[4-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]aniline
CID 165158405
N-(4-phenanthren-9-ylphenyl)-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 142754283
5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene
CID 166034504
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)triphenylen-2-amine
CID 142567575
9,9-diphenyl-N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 153471240
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
N-[4-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenyl]-9,9-diphenylfluoren-2-amine
CID 177113841
2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 164949544

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine?
The IUPAC name of 1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine (CID 153471352) is 1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine.
What is the SMILES notation for 1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine?
The canonical SMILES for 1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine is [2H]c1c([2H])c2c(c([2H])c1Nc1ccc(-c3cc4ccccc4c4ccccc34)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.
What is the InChIKey of 1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine?
The InChIKey is BYITXUXOTDFPHL-OBEMDJKPSA-N. The full InChI is InChI=1S/C45H31N/c1-3-14-33(15-4-1)45(34-16-5-2-6-17-34)43-22-12-11-21-40(43)41-28-27-36(30-44(41)45)46-35-25-23-31(24-26-35)42-29-32-13-7-8-18-37(32)38-19-9-10-20-39(38)42/h1-30,46H/i27D,28D,30D.
What are the key properties of 1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine?
1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine has a molecular weight of 588.77 g/mol, XLogP of 11.77, 5 rotatable bonds, 1 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-ylphenyl)-9,9-diphenylfluoren-2-amine is sourced from PubChem (CID 153471352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).