N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine

C45H30N2O — CID 162774273

IUPACN,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3ccccc3Oc3ccncc3-4)cc2)cc1
InChIInChI=1S/C45H30N2O/c1-3-10-31(11-4-1)33-18-22-35(23-19-33)47(36-24-20-34(21-25-36)32-12-5-2-6-13-32)42-27-26-39-41-30-46-29-28-44(41)48-43-17-8-7-14-37(43)38-15-9-16-40(42)45(38)39/h1-30H
InChIKeyHRQGYCTZAODSIS-UHFFFAOYSA-N
MW614.75 g/mol
LogP12.48
Rot. Bonds5

About N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine

N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine (PubChem CID 162774273) has the molecular formula C45H30N2O and a molecular weight of 614.75 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine.

Molecular Properties

Compound NameN,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine
PubChem CID162774273
Molecular FormulaC45H30N2O
Molecular Weight614.75 g/mol
Exact Mass614.24
IUPAC NameN,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3ccccc3Oc3ccncc3-4)cc2)cc1
InChIInChI=1S/C45H30N2O/c1-3-10-31(11-4-1)33-18-22-35(23-19-33)47(36-24-20-34(21-25-36)32-12-5-2-6-13-32)42-27-26-39-41-30-46-29-28-44(41)48-43-17-8-7-14-37(43)38-15-9-16-40(42)45(38)39/h1-30H
InChIKeyHRQGYCTZAODSIS-UHFFFAOYSA-N
XLogP12.48
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine with MolForge

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Related Compounds

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CID 146509754
N,N-diphenyl-5-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-19-amine
CID 156512724
ethane;N-[4-[4-(N-fluoranthen-3-ylanilino)phenyl]phenyl]-N-phenylfluoranthen-3-amine
CID 91567047
5-N,5-N-diphenyl-12-N,12-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5,12-diamine
CID 168855809
N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N,4-diphenylaniline
CID 122493194
N,N-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 168855726
N-[4-[4-(N-fluoranthen-3-yl-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)fluoranthen-3-amine
CID 58903856
N-(4-fluoranthen-3-ylphenyl)-N-phenylisoquinolin-5-amine
CID 118410702
N-(9,9-diphenylfluoren-2-yl)-N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]pyridin-3-amine;N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-9,9-diphenyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine;N-(4-phenylphenyl)-N-(4-pyridin-3-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-amine
CID 160667855
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 170183055
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 170183186
N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 122493278

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine?
The IUPAC name of N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine (CID 162774273) is N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine.
What is the SMILES notation for N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine?
The canonical SMILES for N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3ccccc3Oc3ccncc3-4)cc2)cc1.
What is the InChIKey of N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine?
The InChIKey is HRQGYCTZAODSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2O/c1-3-10-31(11-4-1)33-18-22-35(23-19-33)47(36-24-20-34(21-25-36)32-12-5-2-6-13-32)42-27-26-39-41-30-46-29-28-44(41)48-43-17-8-7-14-37(43)38-15-9-16-40(42)45(38)39/h1-30H.
What are the key properties of N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine?
N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine has a molecular weight of 614.75 g/mol, XLogP of 12.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-phenylphenyl)-8-oxa-4-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-20-amine is sourced from PubChem (CID 162774273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).