5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine

C40H31N5 — CID 163806487

IUPAC5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine
SMILESNc1ccc(-c2ccc3c(-c4cc5ccccc5c5ccccc45)c4ccccc4c(-c4cc(N)c(N)c(N)c4)c3c2)cc1N
InChIInChI=1S/C40H31N5/c41-34-16-14-23(19-35(34)42)22-13-15-31-33(17-22)38(25-20-36(43)40(45)37(44)21-25)29-11-5-6-12-30(29)39(31)32-18-24-7-1-2-8-26(24)27-9-3-4-10-28(27)32/h1-21H,41-45H2
InChIKeyNJMCYXCXHMSMEO-UHFFFAOYSA-N
MW581.72 g/mol
LogP9.21
Rot. Bonds3

About 5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine

5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine (PubChem CID 163806487) has the molecular formula C40H31N5 and a molecular weight of 581.72 g/mol. Its IUPAC name is 5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine.

Molecular Properties

Compound Name5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine
PubChem CID163806487
Molecular FormulaC40H31N5
Molecular Weight581.72 g/mol
Exact Mass581.26
IUPAC Name5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine
SMILESNc1ccc(-c2ccc3c(-c4cc5ccccc5c5ccccc45)c4ccccc4c(-c4cc(N)c(N)c(N)c4)c3c2)cc1N
InChIInChI=1S/C40H31N5/c41-34-16-14-23(19-35(34)42)22-13-15-31-33(17-22)38(25-20-36(43)40(45)37(44)21-25)29-11-5-6-12-30(29)39(31)32-18-24-7-1-2-8-26(24)27-9-3-4-10-28(27)32/h1-21H,41-45H2
InChIKeyNJMCYXCXHMSMEO-UHFFFAOYSA-N
XLogP9.21
TPSA130.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 59.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-phenanthren-9-yl-2-phenyl-10-(4-phenylphenyl)anthracene
CID 58323135
2,9-bis(4-methylphenyl)-10-phenanthren-9-ylanthracene
CID 156622206
2-phenyl-10-(10-phenylanthracen-9-yl)phenanthrene
CID 123229235
10-phenanthren-9-yl-9-(3-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58322788
9-phenanthren-9-yl-2-phenyl-10-[2-(4-phenylphenyl)phenyl]anthracene
CID 59793185
10-phenanthren-9-yl-9-(2-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58322811
9-phenanthren-9-yl-10-(4-phenanthren-9-ylphenyl)anthracene
CID 59793080
2-naphthalen-2-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58322853
9,10-bis(4-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58323001
2-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]triphenylene
CID 59583053
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58323576
9-phenanthren-9-yl-10-phenylanthracene
CID 59592440

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine?
The IUPAC name of 5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine (CID 163806487) is 5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine.
What is the SMILES notation for 5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine?
The canonical SMILES for 5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine is Nc1ccc(-c2ccc3c(-c4cc5ccccc5c5ccccc45)c4ccccc4c(-c4cc(N)c(N)c(N)c4)c3c2)cc1N.
What is the InChIKey of 5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine?
The InChIKey is NJMCYXCXHMSMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5/c41-34-16-14-23(19-35(34)42)22-13-15-31-33(17-22)38(25-20-36(43)40(45)37(44)21-25)29-11-5-6-12-30(29)39(31)32-18-24-7-1-2-8-26(24)27-9-3-4-10-28(27)32/h1-21H,41-45H2.
What are the key properties of 5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine?
5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine has a molecular weight of 581.72 g/mol, XLogP of 9.21, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine is sourced from PubChem (CID 163806487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).