3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine

C72H52N2O4 — CID 176881440

IUPAC3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine
SMILESCC(C)(C)c1cc(N(c2ccc3oc4ccccc4c3c2)c2ccc3oc4ccccc4c3c2)c2ccc3c(C(C)(C)C)cc(N(c4ccc5oc6ccccc6c5c4)c4ccc5oc6ccccc6c5c4)c4ccc1c2c43
InChIInChI=1S/C72H52N2O4/c1-71(2,3)57-39-59(73(41-23-31-65-53(35-41)45-15-7-11-19-61(45)75-65)42-24-32-66-54(36-42)46-16-8-12-20-62(46)76-66)51-30-28-50-58(72(4,5)6)40-60(52-29-27-49(57)69(51)70(50)52)74(43-25-33-67-55(37-43)47-17-9-13-21-63(47)77-67)44-26-34-68-56(38-44)48-18-10-14-22-64(48)78-68/h7-40H,1-6H3
InChIKeyCCHXSDRVCLTADN-UHFFFAOYSA-N
MW1009.22 g/mol
LogP21.72
Rot. Bonds6

About 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine

3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine (PubChem CID 176881440) has the molecular formula C72H52N2O4 and a molecular weight of 1009.22 g/mol. Its IUPAC name is 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine
PubChem CID176881440
Molecular FormulaC72H52N2O4
Molecular Weight1009.22 g/mol
Exact Mass1008.39
IUPAC Name3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine
SMILESCC(C)(C)c1cc(N(c2ccc3oc4ccccc4c3c2)c2ccc3oc4ccccc4c3c2)c2ccc3c(C(C)(C)C)cc(N(c4ccc5oc6ccccc6c5c4)c4ccc5oc6ccccc6c5c4)c4ccc1c2c43
InChIInChI=1S/C72H52N2O4/c1-71(2,3)57-39-59(73(41-23-31-65-53(35-41)45-15-7-11-19-61(45)75-65)42-24-32-66-54(36-42)46-16-8-12-20-62(46)76-66)51-30-28-50-58(72(4,5)6)40-60(52-29-27-49(57)69(51)70(50)52)74(43-25-33-67-55(37-43)47-17-9-13-21-63(47)77-67)44-26-34-68-56(38-44)48-18-10-14-22-64(48)78-68/h7-40H,1-6H3
InChIKeyCCHXSDRVCLTADN-UHFFFAOYSA-N
XLogP21.72
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.22
LogP ≤ 521.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58461968
3,8-ditert-butyl-1-N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 121370541
N,N-diphenyldibenzofuran-2-amine
CID 58038469
1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine
CID 58461990
6-N,25-N-bis(6-tert-butyldibenzofuran-2-yl)-6-N,25-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-6,25-diamine
CID 155360939
2-tert-butyl-N-(4-dibenzofuran-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 176781189
3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine
CID 170284022
6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 88598763
N-dibenzofuran-2-yl-N-(6-fluoropyren-1-yl)dibenzofuran-2-amine
CID 176881700
N-naphthalen-2-yl-N-phenanthren-9-yldibenzofuran-2-amine
CID 118405743
8-N,22-N-di(dibenzofuran-2-yl)-8-N,22-N-diphenyl-11,15,19-trithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235194
10-N,21-N-di(dibenzofuran-2-yl)-10-N,21-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-10,21-diamine
CID 155360937

Frequently Asked Questions

What is the IUPAC name of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine?
The IUPAC name of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine (CID 176881440) is 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine is CC(C)(C)c1cc(N(c2ccc3oc4ccccc4c3c2)c2ccc3oc4ccccc4c3c2)c2ccc3c(C(C)(C)C)cc(N(c4ccc5oc6ccccc6c5c4)c4ccc5oc6ccccc6c5c4)c4ccc1c2c43.
What is the InChIKey of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine?
The InChIKey is CCHXSDRVCLTADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N2O4/c1-71(2,3)57-39-59(73(41-23-31-65-53(35-41)45-15-7-11-19-61(45)75-65)42-24-32-66-54(36-42)46-16-8-12-20-62(46)76-66)51-30-28-50-58(72(4,5)6)40-60(52-29-27-49(57)69(51)70(50)52)74(43-25-33-67-55(37-43)47-17-9-13-21-63(47)77-67)44-26-34-68-56(38-44)48-18-10-14-22-64(48)78-68/h7-40H,1-6H3.
What are the key properties of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine?
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine has a molecular weight of 1009.22 g/mol, XLogP of 21.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 176881440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).