2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine

C72H54N4O — CID 135189546

IUPAC2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
SMILESC1=CCCC(N(c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)c2ccc3oc4ccc(N(c5ccccc5)c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)cc4c3c2)=C1
InChIInChI=1S/C72H54N4O/c1-7-19-53(20-8-1)55-31-35-61(36-32-55)73(57-23-11-3-12-24-57)63-39-43-65(44-40-63)75(59-27-15-5-16-28-59)67-47-49-71-69(51-67)70-52-68(48-50-72(70)77-71)76(60-29-17-6-18-30-60)66-45-41-64(42-46-66)74(58-25-13-4-14-26-58)62-37-33-56(34-38-62)54-21-9-2-10-22-54/h1-17,19-29,31-52H,18,30H2
InChIKeyVLXROAVITPKWCK-UHFFFAOYSA-N
MW991.25 g/mol
LogP20.70
Rot. Bonds14

About 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine

2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine (PubChem CID 135189546) has the molecular formula C72H54N4O and a molecular weight of 991.25 g/mol. Its IUPAC name is 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine.

Molecular Properties

Compound Name2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
PubChem CID135189546
Molecular FormulaC72H54N4O
Molecular Weight991.25 g/mol
Exact Mass990.43
IUPAC Name2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
SMILESC1=CCCC(N(c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)c2ccc3oc4ccc(N(c5ccccc5)c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)cc4c3c2)=C1
InChIInChI=1S/C72H54N4O/c1-7-19-53(20-8-1)55-31-35-61(36-32-55)73(57-23-11-3-12-24-57)63-39-43-65(44-40-63)75(59-27-15-5-16-28-59)67-47-49-71-69(51-67)70-52-68(48-50-72(70)77-71)76(60-29-17-6-18-30-60)66-45-41-64(42-46-66)74(58-25-13-4-14-26-58)62-37-33-56(34-38-62)54-21-9-2-10-22-54/h1-17,19-29,31-52H,18,30H2
InChIKeyVLXROAVITPKWCK-UHFFFAOYSA-N
XLogP20.70
TPSA26.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.25
LogP ≤ 520.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine with MolForge

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Related Compounds

N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine
CID 167123705
2-N,8-N-diphenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 145264524
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985
N,16-diphenyl-N-[4-(4-phenylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-amine
CID 171050312
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859
8-phenyl-N,N-bis(8-phenyldibenzofuran-2-yl)dibenzofuran-2-amine
CID 59470035
N,4-diphenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]aniline;4-phenyl-N,N-bis(4-phenylphenyl)aniline;4-phenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 158000824
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
16-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-amine
CID 171050361
2-N-dibenzofuran-3-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-2,7-diamine
CID 146576058
3-dibenzofuran-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 121327922

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine?
The IUPAC name of 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine (CID 135189546) is 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine.
What is the SMILES notation for 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine?
The canonical SMILES for 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine is C1=CCCC(N(c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)c2ccc3oc4ccc(N(c5ccccc5)c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)cc4c3c2)=C1.
What is the InChIKey of 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine?
The InChIKey is VLXROAVITPKWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N4O/c1-7-19-53(20-8-1)55-31-35-61(36-32-55)73(57-23-11-3-12-24-57)63-39-43-65(44-40-63)75(59-27-15-5-16-28-59)67-47-49-71-69(51-67)70-52-68(48-50-72(70)77-71)76(60-29-17-6-18-30-60)66-45-41-64(42-46-66)74(58-25-13-4-14-26-58)62-37-33-56(34-38-62)54-21-9-2-10-22-54/h1-17,19-29,31-52H,18,30H2.
What are the key properties of 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine?
2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine has a molecular weight of 991.25 g/mol, XLogP of 20.70, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine is sourced from PubChem (CID 135189546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).