1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine

C64H44N2OS — CID 147420959

IUPAC1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine
SMILESC=C/C=C(\C=C)c1cccc2c1oc1c(N(/C(C=C)=C/C=C)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6sc6c(-c8ccccc8)cccc67)ccc6ccc3c4c65)cccc12
InChIInChI=1S/C64H44N2OS/c1-5-19-41(7-3)47-25-15-27-49-50-28-17-31-57(62(50)67-61(47)49)65(45(8-4)20-6-2)55-39-35-43-34-38-54-56(40-36-44-33-37-53(55)59(43)60(44)54)66(46-23-13-10-14-24-46)58-32-18-30-52-51-29-16-26-48(63(51)68-64(52)58)42-21-11-9-12-22-42/h5-40H,1-4H2/b41-19+,45-20+
InChIKeyDSLYSQPQGPIOSY-IYLDCRJZSA-N
MW889.14 g/mol
LogP19.14
Rot. Bonds12

About 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine

1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine (PubChem CID 147420959) has the molecular formula C64H44N2OS and a molecular weight of 889.14 g/mol. Its IUPAC name is 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine
PubChem CID147420959
Molecular FormulaC64H44N2OS
Molecular Weight889.14 g/mol
Exact Mass888.32
IUPAC Name1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine
SMILESC=C/C=C(\C=C)c1cccc2c1oc1c(N(/C(C=C)=C/C=C)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6sc6c(-c8ccccc8)cccc67)ccc6ccc3c4c65)cccc12
InChIInChI=1S/C64H44N2OS/c1-5-19-41(7-3)47-25-15-27-49-50-28-17-31-57(62(50)67-61(47)49)65(45(8-4)20-6-2)55-39-35-43-34-38-54-56(40-36-44-33-37-53(55)59(43)60(44)54)66(46-23-13-10-14-24-46)58-32-18-30-52-51-29-16-26-48(63(51)68-64(52)58)42-21-11-9-12-22-42/h5-40H,1-4H2/b41-19+,45-20+
InChIKeyDSLYSQPQGPIOSY-IYLDCRJZSA-N
XLogP19.14
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.14
LogP ≤ 519.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine
CID 159972143
1-N,6-N-diphenyl-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,6-diamine
CID 87619571
N-(6-phenyldibenzothiophen-4-yl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 167397269
N-(4-naphthalen-1-ylphenyl)-6-phenyl-N-(7-phenylnaphthalen-1-yl)dibenzofuran-4-amine;N-(4-naphthalen-1-ylphenyl)-6-phenyl-N-(7-phenylnaphthalen-1-yl)dibenzothiophen-4-amine;6-phenyl-N-(6-phenyldibenzofuran-4-yl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzofuran-4-amine;6-phenyl-N-(6-phenyldibenzothiophen-4-yl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 158016465
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397414
N-phenyl-N-[6-[4-(N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]dibenzofuran-4-amine
CID 118012296
N-dibenzothiophen-3-yl-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-4-amine
CID 167397265
N-phenanthren-4-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820512
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-4-amine
CID 167397285
N-phenyl-N-[6-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]dibenzofuran-4-amine
CID 118012557
N-(4-naphthalen-2-ylnaphthalen-1-yl)-6-phenyl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 166589713
N-(4-dibenzofuran-1-ylphenyl)-6-phenyl-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396723

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine (CID 147420959) is 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine is C=C/C=C(\C=C)c1cccc2c1oc1c(N(/C(C=C)=C/C=C)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6sc6c(-c8ccccc8)cccc67)ccc6ccc3c4c65)cccc12.
What is the InChIKey of 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine?
The InChIKey is DSLYSQPQGPIOSY-IYLDCRJZSA-N. The full InChI is InChI=1S/C64H44N2OS/c1-5-19-41(7-3)47-25-15-27-49-50-28-17-31-57(62(50)67-61(47)49)65(45(8-4)20-6-2)55-39-35-43-34-38-54-56(40-36-44-33-37-53(55)59(43)60(44)54)66(46-23-13-10-14-24-46)58-32-18-30-52-51-29-16-26-48(63(51)68-64(52)58)42-21-11-9-12-22-42/h5-40H,1-4H2/b41-19+,45-20+.
What are the key properties of 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine?
1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine has a molecular weight of 889.14 g/mol, XLogP of 19.14, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[6-[(3E)-hexa-1,3,5-trien-3-yl]dibenzofuran-4-yl]-6-N-phenyl-6-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine is sourced from PubChem (CID 147420959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).