5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene

C56H32N2O2 — CID 163986854

IUPAC5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene
SMILESC1=CC2Oc3ccccc3C2C=C1n1c2ccccc2c2c3cccc4c5cc6c(c7cccc(c(cc21)c43)c57)c1ccccc1n6-c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C56H32N2O2/c1-5-19-45-37(13-1)55-39-17-9-15-35-44-30-48-56(38-14-2-6-20-46(38)58(48)32-24-26-52-42(28-32)34-12-4-8-22-50(34)60-52)40-18-10-16-36(54(40)44)43(53(35)39)29-47(55)57(45)31-23-25-51-41(27-31)33-11-3-7-21-49(33)59-51/h1-30,41,51H
InChIKeyTXCDPPOURRHZEL-UHFFFAOYSA-N
MW764.88 g/mol
LogP14.80
Rot. Bonds2

About 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene

5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene (PubChem CID 163986854) has the molecular formula C56H32N2O2 and a molecular weight of 764.88 g/mol. Its IUPAC name is 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene.

Molecular Properties

Compound Name5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene
PubChem CID163986854
Molecular FormulaC56H32N2O2
Molecular Weight764.88 g/mol
Exact Mass764.25
IUPAC Name5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene
SMILESC1=CC2Oc3ccccc3C2C=C1n1c2ccccc2c2c3cccc4c5cc6c(c7cccc(c(cc21)c43)c57)c1ccccc1n6-c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C56H32N2O2/c1-5-19-45-37(13-1)55-39-17-9-15-35-44-30-48-56(38-14-2-6-20-46(38)58(48)32-24-26-52-42(28-32)34-12-4-8-22-50(34)60-52)40-18-10-16-36(54(40)44)43(53(35)39)29-47(55)57(45)31-23-25-51-41(27-31)33-11-3-7-21-49(33)59-51/h1-30,41,51H
InChIKeyTXCDPPOURRHZEL-UHFFFAOYSA-N
XLogP14.80
TPSA32.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene with MolForge

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Related Compounds

5-(4a,9b-dihydrodibenzofuran-2-yl)-5'-dibenzofuran-2-yl-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 129136413
9-[3-(8-carbazol-9-yl-5a,9a-dihydrodibenzofuran-2-yl)-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]carbazole
CID 87415451
5-(4a,9b-dihydrodibenzofuran-2-yl)-2-carbazol-9-yl-7,10-diphenylindolo[2,3-b]carbazole
CID 71234625
9-dibenzofuran-2-yl-4-methylcarbazole
CID 134235790
9-dibenzofuran-2-yl-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134369923
3-methyl-9-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)carbazole
CID 138722958
9-[16-(3-phenylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),5,7,11,14(19),15,17-octaen-7-yl]carbazole
CID 71059017
30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
CID 118603537
9-[9-(8-bromodibenzofuran-2-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 70812572
6-dibenzofuran-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,18,20,22,26-undecaene
CID 163503862
9-dibenzofuran-2-yl-14-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166961355
9-dibenzofuran-2-yl-18-(3-methylphenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126501188

Frequently Asked Questions

What is the IUPAC name of 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene?
The IUPAC name of 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene (CID 163986854) is 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene.
What is the SMILES notation for 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene?
The canonical SMILES for 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene is C1=CC2Oc3ccccc3C2C=C1n1c2ccccc2c2c3cccc4c5cc6c(c7cccc(c(cc21)c43)c57)c1ccccc1n6-c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene?
The InChIKey is TXCDPPOURRHZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N2O2/c1-5-19-45-37(13-1)55-39-17-9-15-35-44-30-48-56(38-14-2-6-20-46(38)58(48)32-24-26-52-42(28-32)34-12-4-8-22-50(34)60-52)40-18-10-16-36(54(40)44)43(53(35)39)29-47(55)57(45)31-23-25-51-41(27-31)33-11-3-7-21-49(33)59-51/h1-30,41,51H.
What are the key properties of 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene?
5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene has a molecular weight of 764.88 g/mol, XLogP of 14.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4a,9b-dihydrodibenzofuran-2-yl)-21-dibenzofuran-2-yl-5,21-diazanonacyclo[16.14.1.12,13.04,12.06,11.020,28.022,27.029,33.017,34]tetratriaconta-1(33),2,4(12),6,8,10,13,15,17(34),18,20(28),22,24,26,29,31-hexadecaene is sourced from PubChem (CID 163986854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).