7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine

C56H36N2O — CID 129134085

IUPAC7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2cccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)oc3cc(N5c6cc7ccccc7cc6-c6cccc7cccc5c67)ccc34)c2)cc1
InChIInChI=1S/C56H36N2O/c1-3-13-37(14-4-1)40-21-9-23-44(31-40)57(45-24-10-22-41(32-45)38-15-5-2-6-16-38)46-27-29-48-49-30-28-47(36-55(49)59-54(48)35-46)58-52-26-12-20-39-19-11-25-50(56(39)52)51-33-42-17-7-8-18-43(42)34-53(51)58/h1-36H
InChIKeyZRQQNZBAGUJCGT-UHFFFAOYSA-N
MW752.92 g/mol
LogP16.15
Rot. Bonds6

About 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine

7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine (PubChem CID 129134085) has the molecular formula C56H36N2O and a molecular weight of 752.92 g/mol. Its IUPAC name is 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound Name7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine
PubChem CID129134085
Molecular FormulaC56H36N2O
Molecular Weight752.92 g/mol
Exact Mass752.28
IUPAC Name7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2cccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)oc3cc(N5c6cc7ccccc7cc6-c6cccc7cccc5c67)ccc34)c2)cc1
InChIInChI=1S/C56H36N2O/c1-3-13-37(14-4-1)40-21-9-23-44(31-40)57(45-24-10-22-41(32-45)38-15-5-2-6-16-38)46-27-29-48-49-30-28-47(36-55(49)59-54(48)35-46)58-52-26-12-20-39-19-11-25-50(56(39)52)51-33-42-17-7-8-18-43(42)34-53(51)58/h1-36H
InChIKeyZRQQNZBAGUJCGT-UHFFFAOYSA-N
XLogP16.15
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine with MolForge

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Related Compounds

N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine
CID 129133956
4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline
CID 129134093
N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 129134061
N-[7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-9,9-dimethylfluoren-2-yl]-N-(3-phenylphenyl)dibenzofuran-2-amine;7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-N-phenylfluoren-2-amine;3-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline;4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline;N-[4-[3-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[3-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-[4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-[3-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-N,9,9-triphenylfluoren-2-amine
CID 159483012
3-N,7-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)-7-N-(3-phenylphenyl)dibenzofuran-3,7-diamine
CID 170410173
N-(4-phenylphenyl)-N-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 118924585
N-[3-(4-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 121311330
N-(3-phenylphenyl)-N-[4-[4-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[3-[4-(4-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-[3-(4-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 158679681
7-phenyl-N-[4-(5-phenylnaphthalen-2-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 139352672
N-(3-phenylphenyl)-N-[3-[3-(4-phenyl-N-(6-phenylnaphthalen-2-yl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 167086989
N-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)phenyl]-N-phenyldibenzofuran-3-amine
CID 118462597
N-[4-[4-(8-naphthalen-1-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 118532737

Frequently Asked Questions

What is the IUPAC name of 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine?
The IUPAC name of 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine (CID 129134085) is 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine?
The canonical SMILES for 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine is c1ccc(-c2cccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)oc3cc(N5c6cc7ccccc7cc6-c6cccc7cccc5c67)ccc34)c2)cc1.
What is the InChIKey of 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine?
The InChIKey is ZRQQNZBAGUJCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O/c1-3-13-37(14-4-1)40-21-9-23-44(31-40)57(45-24-10-22-41(32-45)38-15-5-2-6-16-38)46-27-29-48-49-30-28-47(36-55(49)59-54(48)35-46)58-52-26-12-20-39-19-11-25-50(56(39)52)51-33-42-17-7-8-18-43(42)34-53(51)58/h1-36H.
What are the key properties of 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine?
7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 752.92 g/mol, XLogP of 16.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 129134085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).