3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine

C45H28N2O2 — CID 89312262

IUPAC3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine
SMILESNc1cc(Oc2ccc3c(c2)Cc2cc(Oc4cc(N)c5ccc6cccc7ccc4c5c67)ccc2-3)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C45H28N2O2/c46-38-22-40(36-15-9-26-5-1-3-24-7-13-34(38)44(36)42(24)26)48-30-11-17-32-28(20-30)19-29-21-31(12-18-33(29)32)49-41-23-39(47)35-14-8-25-4-2-6-27-10-16-37(41)45(35)43(25)27/h1-18,20-23H,19,46-47H2
InChIKeyOVKKCPHDENNBPI-UHFFFAOYSA-N
MW628.73 g/mol
LogP11.80
Rot. Bonds4

About 3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine

3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine (PubChem CID 89312262) has the molecular formula C45H28N2O2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine.

Molecular Properties

Compound Name3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine
PubChem CID89312262
Molecular FormulaC45H28N2O2
Molecular Weight628.73 g/mol
Exact Mass628.22
IUPAC Name3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine
SMILESNc1cc(Oc2ccc3c(c2)Cc2cc(Oc4cc(N)c5ccc6cccc7ccc4c5c67)ccc2-3)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C45H28N2O2/c46-38-22-40(36-15-9-26-5-1-3-24-7-13-34(38)44(36)42(24)26)48-30-11-17-32-28(20-30)19-29-21-31(12-18-33(29)32)49-41-23-39(47)35-14-8-25-4-2-6-27-10-16-37(41)45(35)43(25)27/h1-18,20-23H,19,46-47H2
InChIKeyOVKKCPHDENNBPI-UHFFFAOYSA-N
XLogP11.80
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 511.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[7-(3-aminophenoxy)-9H-fluoren-2-yl]oxy]aniline
CID 89312250
pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
CID 175402648
pyren-1-amine
CID 15352
8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine
CID 141303702
coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene
CID 173356980
5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 102312197
undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene
CID 123971114
(7-naphthalen-2-ylsulfonyloxy-9H-fluoren-2-yl) naphthalene-2-sulfonate
CID 21234913
1-N-pyren-1-ylpyrene-1,4-diamine
CID 91280609
anthracene;fluoranthene;9H-fluorene
CID 162240077
3-naphthalen-2-yloxynaphthalen-2-amine
CID 155306607
sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate
CID 23677951

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine?
The IUPAC name of 3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine (CID 89312262) is 3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine.
What is the SMILES notation for 3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine?
The canonical SMILES for 3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine is Nc1cc(Oc2ccc3c(c2)Cc2cc(Oc4cc(N)c5ccc6cccc7ccc4c5c67)ccc2-3)c2ccc3cccc4ccc1c2c43.
What is the InChIKey of 3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine?
The InChIKey is OVKKCPHDENNBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2/c46-38-22-40(36-15-9-26-5-1-3-24-7-13-34(38)44(36)42(24)26)48-30-11-17-32-28(20-30)19-29-21-31(12-18-33(29)32)49-41-23-39(47)35-14-8-25-4-2-6-27-10-16-37(41)45(35)43(25)27/h1-18,20-23H,19,46-47H2.
What are the key properties of 3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine?
3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine has a molecular weight of 628.73 g/mol, XLogP of 11.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine is sourced from PubChem (CID 89312262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).