3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine

C74H54N2O3 — CID 167154801

IUPAC3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine
SMILESCC1(C)C2=C(c3c1ccc1oc4c(N(c5cc(-c6ccccc6)cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)c5)c5cccc6c5OC5C=CC=CC65)cccc4c31)C(C)(C)c1c2ccc2oc3ccccc3c12
InChIInChI=1S/C74H54N2O3/c1-73(2)58-39-41-63-65(67(58)70-69(73)57-38-40-64-66(68(57)74(70,3)4)55-27-15-17-33-62(55)77-64)56-29-19-31-60(72(56)79-63)76(59-30-18-28-54-53-26-14-16-32-61(53)78-71(54)59)52-43-48(46-22-10-6-11-23-46)42-51(44-52)75(49-24-12-7-13-25-49)50-36-34-47(35-37-50)45-20-8-5-9-21-45/h5-44,53,61H,1-4H3
InChIKeyWLNZUYUCXHAMRB-UHFFFAOYSA-N
MW1019.26 g/mol
LogP20.22
Rot. Bonds8

About 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine

3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine (PubChem CID 167154801) has the molecular formula C74H54N2O3 and a molecular weight of 1019.26 g/mol. Its IUPAC name is 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine
PubChem CID167154801
Molecular FormulaC74H54N2O3
Molecular Weight1019.26 g/mol
Exact Mass1018.41
IUPAC Name3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine
SMILESCC1(C)C2=C(c3c1ccc1oc4c(N(c5cc(-c6ccccc6)cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)c5)c5cccc6c5OC5C=CC=CC65)cccc4c31)C(C)(C)c1c2ccc2oc3ccccc3c12
InChIInChI=1S/C74H54N2O3/c1-73(2)58-39-41-63-65(67(58)70-69(73)57-38-40-64-66(68(57)74(70,3)4)55-27-15-17-33-62(55)77-64)56-29-19-31-60(72(56)79-63)76(59-30-18-28-54-53-26-14-16-32-61(53)78-71(54)59)52-43-48(46-22-10-6-11-23-46)42-51(44-52)75(49-24-12-7-13-25-49)50-36-34-47(35-37-50)45-20-8-5-9-21-45/h5-44,53,61H,1-4H3
InChIKeyWLNZUYUCXHAMRB-UHFFFAOYSA-N
XLogP20.22
TPSA41.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.26
LogP ≤ 520.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine with MolForge

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Related Compounds

2-N-(5a,9a-dihydrodibenzofuran-4-yl)-6-N-dibenzofuran-4-yl-2-N,6-N-bis(9,9-dimethylfluoren-2-yl)-9,10-diphenylanthracene-2,6-diamine
CID 89260922
N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 118148534
14,14-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 134392874
21-N-(5a,9a-dihydrodibenzofuran-4-yl)-13-N-dibenzofuran-4-yl-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine
CID 167065669
N-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-phenyl-5a,9a-dihydrodibenzofuran-4-amine
CID 174280336
N-(4-dibenzofuran-4-ylphenyl)-15,15,25,25-tetramethyl-N-(15,15,25,25-tetramethyl-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(24),20,22,26-dodecaen-22-yl)-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(24),20,22,26-dodecaen-22-amine;N-(2,4-diphenylphenyl)-15,15,25,25-tetramethyl-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(24),20,22,26-dodecaen-22-amine;15,15,25,25-tetramethyl-N-(3-phenylphenyl)-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(24),20,22,26-dodecaen-22-amine
CID 160951228
N-dibenzofuran-1-yl-12-ethyl-12-methyl-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzofuran-4-amine
CID 134393215
5-[N-(5a,9a-dihydrodibenzofuran-4-yl)-2-phenylanilino]-2-[4-(N-phenylanilino)naphthalen-1-yl]phenol
CID 122473560
2-N-(5a,9a-dihydrodibenzofuran-4-yl)-6-N-dibenzofuran-4-yl-2-N,6-N,9,10-tetranaphthalen-2-ylanthracene-2,6-diamine
CID 89260903
N-(9,9-dimethylfluoren-4-yl)-4-fluoranthen-3-yl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 139498916
N-[2-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069498
N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-15,15,25,25-tetramethyl-N-(3-phenylphenyl)-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
CID 163949132

Frequently Asked Questions

What is the IUPAC name of 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine (CID 167154801) is 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine is CC1(C)C2=C(c3c1ccc1oc4c(N(c5cc(-c6ccccc6)cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)c5)c5cccc6c5OC5C=CC=CC65)cccc4c31)C(C)(C)c1c2ccc2oc3ccccc3c12.
What is the InChIKey of 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine?
The InChIKey is WLNZUYUCXHAMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H54N2O3/c1-73(2)58-39-41-63-65(67(58)70-69(73)57-38-40-64-66(68(57)74(70,3)4)55-27-15-17-33-62(55)77-64)56-29-19-31-60(72(56)79-63)76(59-30-18-28-54-53-26-14-16-32-61(53)78-71(54)59)52-43-48(46-22-10-6-11-23-46)42-51(44-52)75(49-24-12-7-13-25-49)50-36-34-47(35-37-50)45-20-8-5-9-21-45/h5-44,53,61H,1-4H3.
What are the key properties of 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine?
3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine has a molecular weight of 1019.26 g/mol, XLogP of 20.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5a,9a-dihydrodibenzofuran-4-yl)-1-N,5-diphenyl-1-N-(4-phenylphenyl)-3-N-(15,15,30,30-tetramethyl-10,21-dioxaoctacyclo[14.14.0.02,14.03,11.04,9.017,29.020,28.022,27]triaconta-1(16),2(14),3(11),4(9),5,7,12,17(29),18,20(28),22,24,26-tridecaen-8-yl)benzene-1,3-diamine is sourced from PubChem (CID 167154801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).