9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine

C44H43N — CID 177425198

IUPAC9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine
SMILESCCCCCCC#Cc1c2ccccc2c(C#CCCCCCC)c2cc(Nc3cc4ccccc4c4ccccc34)ccc12
InChIInChI=1S/C44H43N/c1-3-5-7-9-11-13-23-39-37-26-17-18-27-38(37)40(24-14-12-10-8-6-4-2)43-32-34(29-30-41(39)43)45-44-31-33-21-15-16-22-35(33)36-25-19-20-28-42(36)44/h15-22,25-32,45H,3-12H2,1-2H3
InChIKeyWRJKAVGYPZWTSN-UHFFFAOYSA-N
MW585.84 g/mol
LogP12.69
Rot. Bonds10

About 9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine

9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine (PubChem CID 177425198) has the molecular formula C44H43N and a molecular weight of 585.84 g/mol. Its IUPAC name is 9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine.

Molecular Properties

Compound Name9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine
PubChem CID177425198
Molecular FormulaC44H43N
Molecular Weight585.84 g/mol
Exact Mass585.34
IUPAC Name9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine
SMILESCCCCCCC#Cc1c2ccccc2c(C#CCCCCCC)c2cc(Nc3cc4ccccc4c4ccccc34)ccc12
InChIInChI=1S/C44H43N/c1-3-5-7-9-11-13-23-39-37-26-17-18-27-38(37)40(24-14-12-10-8-6-4-2)43-32-34(29-30-41(39)43)45-44-31-33-21-15-16-22-35(33)36-25-19-20-28-42(36)44/h15-22,25-32,45H,3-12H2,1-2H3
InChIKeyWRJKAVGYPZWTSN-UHFFFAOYSA-N
XLogP12.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.84
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,15-bis(dec-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
CID 90264229
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
CID 169050282
heptane;phenanthrene
CID 157482146
1,2-bis(oct-1-ynyl)benzene
CID 11087701
N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine
CID 134359527
3-octadec-1-ynylperylene
CID 102404974
N-naphthalen-1-ylphenanthren-2-amine
CID 139983977
N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine
CID 89117611
tridec-1-ynylbenzene
CID 19991064
1-hex-1-ynylnaphthalene
CID 11769709
5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene
CID 140759353
ethane;non-1-ynylbenzene
CID 143616673

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine?
The IUPAC name of 9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine (CID 177425198) is 9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine.
What is the SMILES notation for 9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine?
The canonical SMILES for 9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine is CCCCCCC#Cc1c2ccccc2c(C#CCCCCCC)c2cc(Nc3cc4ccccc4c4ccccc34)ccc12.
What is the InChIKey of 9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine?
The InChIKey is WRJKAVGYPZWTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N/c1-3-5-7-9-11-13-23-39-37-26-17-18-27-38(37)40(24-14-12-10-8-6-4-2)43-32-34(29-30-41(39)43)45-44-31-33-21-15-16-22-35(33)36-25-19-20-28-42(36)44/h15-22,25-32,45H,3-12H2,1-2H3.
What are the key properties of 9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine?
9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine has a molecular weight of 585.84 g/mol, XLogP of 12.69, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(oct-1-ynyl)-N-phenanthren-9-ylanthracen-2-amine is sourced from PubChem (CID 177425198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).