6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine

C48H32F2N6 — CID 176881622

IUPAC6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine
SMILESFc1cc(N(N2C=CC3C=CC=CC32)n2ccc3ccccc32)c2ccc3c(F)cc(N(n4ccc5ccccc54)n4ccc5ccccc54)c4ccc1c2c34
InChIInChI=1S/C48H32F2N6/c49-39-29-45(55(51-25-21-31-9-1-5-13-41(31)51)52-26-22-32-10-2-6-14-42(32)52)37-19-17-36-40(50)30-46(38-20-18-35(39)47(37)48(36)38)56(53-27-23-33-11-3-7-15-43(33)53)54-28-24-34-12-4-8-16-44(34)54/h1-31,41H
InChIKeyLUBDBELVAZYMAL-UHFFFAOYSA-N
MW730.82 g/mol
LogP11.58
Rot. Bonds6

About 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine

6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine (PubChem CID 176881622) has the molecular formula C48H32F2N6 and a molecular weight of 730.82 g/mol. Its IUPAC name is 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine
PubChem CID176881622
Molecular FormulaC48H32F2N6
Molecular Weight730.82 g/mol
Exact Mass730.27
IUPAC Name6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine
SMILESFc1cc(N(N2C=CC3C=CC=CC32)n2ccc3ccccc32)c2ccc3c(F)cc(N(n4ccc5ccccc54)n4ccc5ccccc54)c4ccc1c2c34
InChIInChI=1S/C48H32F2N6/c49-39-29-45(55(51-25-21-31-9-1-5-13-41(31)51)52-26-22-32-10-2-6-14-42(32)52)37-19-17-36-40(50)30-46(38-20-18-35(39)47(37)48(36)38)56(53-27-23-33-11-3-7-15-43(33)53)54-28-24-34-12-4-8-16-44(34)54/h1-31,41H
InChIKeyLUBDBELVAZYMAL-UHFFFAOYSA-N
XLogP11.58
TPSA24.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine with MolForge

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Related Compounds

1-[[2-(Trifluoromethyl)phenyl]methyl]-6-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-6-yl]indole
CID 56851723
21-(Trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene
CID 138964456
21-Fluoro-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene
CID 138964462
12,13,30,31-Tetrabutyl-3,4,21,22,39,40,43,44-octafluoro-1,6,19,24-tetrazaundecacyclo[22.12.2.22,5.26,16.220,23.010,15.027,38.028,33.034,37.09,42.019,41]tetratetraconta-2,4,7,9,11,13,15,17,20(40),21,23(39),25,27,29,31,33,35,37,41,43-icosaene
CID 168305683
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
1-[[3-(Trifluoromethyl)phenyl]methyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]indole
CID 56851720
1-Benzyl-6-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-6-yl]indole
CID 56851758
1-Benzyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]indole
CID 56851761
1,3-bis(3,4-dimethylphenyl)-8-fluoro-1H-pyrazolo[4,3-c]quinoline
CID 20852771
11H-Benzo(a)carbazole, 5,5'-(phenylmethylene)bis(11-ethyl-
CID 158281
N-(4-fluorophenyl)-N-[4-[1-[4-(4-fluoro-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-2,6-dinaphthalen-1-ylpyrrolo[2,3-f]indol-5-yl]phenyl]-9-phenylcarbazol-3-amine
CID 57735366
N-(4-fluorophenyl)-N-[4-[1-[4-(4-fluoro-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-2,6-dinaphthalen-2-ylpyrrolo[2,3-f]indol-5-yl]phenyl]-9-phenylcarbazol-3-amine
CID 57735522

Frequently Asked Questions

What is the IUPAC name of 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine?
The IUPAC name of 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine (CID 176881622) is 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine.
What is the SMILES notation for 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine?
The canonical SMILES for 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine is Fc1cc(N(N2C=CC3C=CC=CC32)n2ccc3ccccc32)c2ccc3c(F)cc(N(n4ccc5ccccc54)n4ccc5ccccc54)c4ccc1c2c34.
What is the InChIKey of 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine?
The InChIKey is LUBDBELVAZYMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F2N6/c49-39-29-45(55(51-25-21-31-9-1-5-13-41(31)51)52-26-22-32-10-2-6-14-42(32)52)37-19-17-36-40(50)30-46(38-20-18-35(39)47(37)48(36)38)56(53-27-23-33-11-3-7-15-43(33)53)54-28-24-34-12-4-8-16-44(34)54/h1-31,41H.
What are the key properties of 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine?
6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine has a molecular weight of 730.82 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3a,7a-dihydroindol-1-yl)-3,8-difluoro-1-N,1-N,6-N-tri(indol-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 176881622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).