3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine

C32H23FN6 — CID 176881351

IUPAC3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine
SMILESFc1cc(N(n2cccc2)n2cccc2)c2ccc3ccc(N(n4cccc4)n4cccc4)c4ccc1c2c34
InChIInChI=1S/C32H23FN6/c33-28-23-30(39(36-19-5-6-20-36)37-21-7-8-22-37)27-11-9-24-10-14-29(26-13-12-25(28)32(27)31(24)26)38(34-15-1-2-16-34)35-17-3-4-18-35/h1-23H
InChIKeyUEZWRHKMAVJAOS-UHFFFAOYSA-N
MW510.58 g/mol
LogP7.40
Rot. Bonds6

About 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine

3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine (PubChem CID 176881351) has the molecular formula C32H23FN6 and a molecular weight of 510.58 g/mol. Its IUPAC name is 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine
PubChem CID176881351
Molecular FormulaC32H23FN6
Molecular Weight510.58 g/mol
Exact Mass510.20
IUPAC Name3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine
SMILESFc1cc(N(n2cccc2)n2cccc2)c2ccc3ccc(N(n4cccc4)n4cccc4)c4ccc1c2c34
InChIInChI=1S/C32H23FN6/c33-28-23-30(39(36-19-5-6-20-36)37-21-7-8-22-37)27-11-9-24-10-14-29(26-13-12-25(28)32(27)31(24)26)38(34-15-1-2-16-34)35-17-3-4-18-35/h1-23H
InChIKeyUEZWRHKMAVJAOS-UHFFFAOYSA-N
XLogP7.40
TPSA26.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

17,18,35,36,37,38,41,42-Octafluoro-2,15,20,33-tetrazanonacyclo[32.2.2.216,19.12,5.112,15.120,23.130,33.06,11.024,29]tetratetraconta-1(37),3,5(44),6,8,10,12(43),13,16,18,21,23(40),24,26,28,30(39),31,34(38),35,41-icosaene
CID 101791176
9,21-Dimethyl-9,21-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,22]tetracosa-1(17),2(10),3,5,7,11,13,15,18(22),19,23-undecaene
CID 146408812
6-Fluoro-5,17-dimethyl-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411049
7-Fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
CID 58411605
6-Fluoro-7,19-dimethyl-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58411615
7-Fluoro-6,18-dimethyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411680
CID 88903629
CID 88903629
CID 88903646
CID 88903646
(3Z)-3-[[1-[9-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]carbazol-3-yl]-4-methyl-5-phenylpyrrol-3-yl]methylidene]-10-[4-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(2-methylphenyl)phenyl]-4,8-dimethyl-9-phenylphenaleno[1,2-b]pyrrole
CID 88966317
18-(3,5-Difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
CID 118183827
10-[1-(4-Fluorophenyl)indol-5-yl]-7-(4-phenylnaphthalen-1-yl)benzo[c]carbazole
CID 145686719
17-[1-(4-Fluorophenyl)indol-5-yl]-21-(4-phenylnaphthalen-1-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 145686947

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?
The IUPAC name of 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine (CID 176881351) is 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine.
What is the SMILES notation for 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?
The canonical SMILES for 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine is Fc1cc(N(n2cccc2)n2cccc2)c2ccc3ccc(N(n4cccc4)n4cccc4)c4ccc1c2c34.
What is the InChIKey of 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?
The InChIKey is UEZWRHKMAVJAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN6/c33-28-23-30(39(36-19-5-6-20-36)37-21-7-8-22-37)27-11-9-24-10-14-29(26-13-12-25(28)32(27)31(24)26)38(34-15-1-2-16-34)35-17-3-4-18-35/h1-23H.
What are the key properties of 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?
3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine has a molecular weight of 510.58 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 176881351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).