8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine

C45H28N2O2 — CID 141303702

IUPAC8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine
SMILESNc1ccc2ccc3ccc(Oc4ccc5c(c4Oc4ccc6ccc7ccc(N)c8ccc4c6c78)Cc4ccccc4-5)c4ccc1c2c34
InChIInChI=1S/C45H28N2O2/c46-36-18-9-24-5-7-26-11-20-38(33-15-13-31(36)41(24)43(26)33)48-40-22-17-30-29-4-2-1-3-28(29)23-35(30)45(40)49-39-21-12-27-8-6-25-10-19-37(47)32-14-16-34(39)44(27)42(25)32/h1-22H,23,46-47H2
InChIKeyVADVOZYPPYQPOA-UHFFFAOYSA-N
MW628.73 g/mol
LogP11.80
Rot. Bonds4

About 8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine

8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine (PubChem CID 141303702) has the molecular formula C45H28N2O2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine.

Molecular Properties

Compound Name8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine
PubChem CID141303702
Molecular FormulaC45H28N2O2
Molecular Weight628.73 g/mol
Exact Mass628.22
IUPAC Name8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine
SMILESNc1ccc2ccc3ccc(Oc4ccc5c(c4Oc4ccc6ccc7ccc(N)c8ccc4c6c78)Cc4ccccc4-5)c4ccc1c2c34
InChIInChI=1S/C45H28N2O2/c46-36-18-9-24-5-7-26-11-20-38(33-15-13-31(36)41(24)43(26)33)48-40-22-17-30-29-4-2-1-3-28(29)23-35(30)45(40)49-39-21-12-27-8-6-25-10-19-37(47)32-14-16-34(39)44(27)42(25)32/h1-22H,23,46-47H2
InChIKeyVADVOZYPPYQPOA-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

1-phenyl-6-(6-phenylpyren-1-yl)oxypyrene
CID 59557541
1-naphthalen-1-yl-11H-benzo[a]fluorene
CID 157136460
1-(9,9-dimethylfluoren-2-yl)-6-[4-(9H-fluoren-1-yl)phenyl]pyrene
CID 143920877
decacyclo[18.18.0.02,17.04,16.05,13.07,12.021,37.024,36.025,34.028,33]octatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(37),22,24(36),25(34),26,28,30,32-heptadecaene
CID 160943205
3-[[7-(3-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine
CID 89312262
(2-amino-9H-fluoren-1-yl)methanol
CID 67611145
pyren-1-amine
CID 15352
19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 123937708
(1-prop-2-enoyloxy-9H-fluoren-2-yl) prop-2-enoate
CID 135397828
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
2-(2-phenoxy-9H-fluoren-1-yl)ethanol
CID 175802941
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine?
The IUPAC name of 8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine (CID 141303702) is 8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine.
What is the SMILES notation for 8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine?
The canonical SMILES for 8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine is Nc1ccc2ccc3ccc(Oc4ccc5c(c4Oc4ccc6ccc7ccc(N)c8ccc4c6c78)Cc4ccccc4-5)c4ccc1c2c34.
What is the InChIKey of 8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine?
The InChIKey is VADVOZYPPYQPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2/c46-36-18-9-24-5-7-26-11-20-38(33-15-13-31(36)41(24)43(26)33)48-40-22-17-30-29-4-2-1-3-28(29)23-35(30)45(40)49-39-21-12-27-8-6-25-10-19-37(47)32-14-16-34(39)44(27)42(25)32/h1-22H,23,46-47H2.
What are the key properties of 8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine?
8-[[1-(8-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 8-[[1-(8-aminopyren-1-yl)oxy-9H-fluoren-2-yl]oxy]pyren-1-amine is sourced from PubChem (CID 141303702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).