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

C56H46N2O — CID 121370541

IUPAC3,8-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
SMILESCC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2ccc3c(C(C)(C)C)cc(N(c4ccccc4)c4cc5ccc6cccc7oc(c4)c5c67)c4ccc1c2c43
InChIInChI=1S/C56H46N2O/c1-55(2,3)45-33-47(57(37-18-10-7-11-19-37)38-20-12-8-13-21-38)43-29-27-42-46(56(4,5)6)34-48(44-30-28-41(45)53(43)54(42)44)58(39-22-14-9-15-23-39)40-31-36-26-25-35-17-16-24-49-51(35)52(36)50(32-40)59-49/h7-34H,1-6H3
InChIKeyLZINCTOFYICHLB-UHFFFAOYSA-N
MW763.00 g/mol
LogP16.61
Rot. Bonds6

About 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

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 (PubChem CID 121370541) has the molecular formula C56H46N2O and a molecular weight of 763.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,8-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
PubChem CID121370541
Molecular FormulaC56H46N2O
Molecular Weight763.00 g/mol
Exact Mass762.36
IUPAC Name3,8-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
SMILESCC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2ccc3c(C(C)(C)C)cc(N(c4ccccc4)c4cc5ccc6cccc7oc(c4)c5c67)c4ccc1c2c43
InChIInChI=1S/C56H46N2O/c1-55(2,3)45-33-47(57(37-18-10-7-11-19-37)38-20-12-8-13-21-38)43-29-27-42-46(56(4,5)6)34-48(44-30-28-41(45)53(43)54(42)44)58(39-22-14-9-15-23-39)40-31-36-26-25-35-17-16-24-49-51(35)52(36)50(32-40)59-49/h7-34H,1-6H3
InChIKeyLZINCTOFYICHLB-UHFFFAOYSA-N
XLogP16.61
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.00
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
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N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 177100347
N-(4-dibenzofuran-3-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
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CID 164817666
7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 122578935
4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
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6-N-(2-fluoro-4,6-diphenylphenyl)-3,8-dimethyl-1-N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;6-N-(2-fluoro-4,6-diphenylphenyl)-3,8-dimethyl-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-diphenylpyrene-1,6-diamine;6-N-(2-fluoro-4,6-diphenylphenyl)-3,8-dimethyl-1-N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
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CID 59309126
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CID 177100565
1-N,10-N-di(dibenzofuran-3-yl)-1-N,10-N-diphenylchrysene-1,10-diamine
CID 170410635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2ccc3c(C(C)(C)C)cc(N(c4ccccc4)c4cc5ccc6cccc7oc(c4)c5c67)c4ccc1c2c43.
What is the InChIKey of 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?
The InChIKey is LZINCTOFYICHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N2O/c1-55(2,3)45-33-47(57(37-18-10-7-11-19-37)38-20-12-8-13-21-38)43-29-27-42-46(56(4,5)6)34-48(44-30-28-41(45)53(43)54(42)44)58(39-22-14-9-15-23-39)40-31-36-26-25-35-17-16-24-49-51(35)52(36)50(32-40)59-49/h7-34H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 763.00 g/mol, XLogP of 16.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121370541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).