N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine

C46H31NO — CID 146509754

IUPACN,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3ccccc3Oc3ccccc3-4)cc2)cc1
InChIInChI=1S/C46H31NO/c1-3-12-32(13-4-1)34-22-26-36(27-23-34)47(37-28-24-35(25-29-37)33-14-5-2-6-15-33)43-31-30-41-39-17-8-10-21-45(39)48-44-20-9-7-16-38(44)40-18-11-19-42(43)46(40)41/h1-31H
InChIKeyCXEWIBMATWQEQV-UHFFFAOYSA-N
MW613.76 g/mol
LogP13.08
Rot. Bonds5

About N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine

N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine (PubChem CID 146509754) has the molecular formula C46H31NO and a molecular weight of 613.76 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine.

Molecular Properties

Compound NameN,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine
PubChem CID146509754
Molecular FormulaC46H31NO
Molecular Weight613.76 g/mol
Exact Mass613.24
IUPAC NameN,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3ccccc3Oc3ccccc3-4)cc2)cc1
InChIInChI=1S/C46H31NO/c1-3-12-32(13-4-1)34-22-26-36(27-23-34)47(37-28-24-35(25-29-37)33-14-5-2-6-15-33)43-31-30-41-39-17-8-10-21-45(39)48-44-20-9-7-16-38(44)40-18-11-19-42(43)46(40)41/h1-31H
InChIKeyCXEWIBMATWQEQV-UHFFFAOYSA-N
XLogP13.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine with MolForge

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Related Compounds

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
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-(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
N-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 174303345
6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine
CID 168855927
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-dibenzo-p-dioxin-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-amine
CID 126629778

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine?
The IUPAC name of N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine (CID 146509754) is N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine.
What is the SMILES notation for N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine?
The canonical SMILES for N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3ccccc3Oc3ccccc3-4)cc2)cc1.
What is the InChIKey of N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine?
The InChIKey is CXEWIBMATWQEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NO/c1-3-12-32(13-4-1)34-22-26-36(27-23-34)47(37-28-24-35(25-29-37)33-14-5-2-6-15-33)43-31-30-41-39-17-8-10-21-45(39)48-44-20-9-7-16-38(44)40-18-11-19-42(43)46(40)41/h1-31H.
What are the key properties of N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine?
N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine has a molecular weight of 613.76 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine is sourced from PubChem (CID 146509754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).