N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine

C42H27NO — CID 130466786

IUPACN-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3cccc4c3oc3c4ccc4ccc5ccccc5c43)cc2)cc1
InChIInChI=1S/C42H27NO/c1-2-9-28(10-3-1)30-19-23-34(24-20-30)43(35-25-21-29-11-4-5-13-33(29)27-35)39-16-8-15-37-38-26-22-32-18-17-31-12-6-7-14-36(31)40(32)42(38)44-41(37)39/h1-27H
InChIKeyVTADBNIYAAKNNM-UHFFFAOYSA-N
MW561.68 g/mol
LogP12.18
Rot. Bonds4

About N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine

N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine (PubChem CID 130466786) has the molecular formula C42H27NO and a molecular weight of 561.68 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine
PubChem CID130466786
Molecular FormulaC42H27NO
Molecular Weight561.68 g/mol
Exact Mass561.21
IUPAC NameN-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3cccc4c3oc3c4ccc4ccc5ccccc5c43)cc2)cc1
InChIInChI=1S/C42H27NO/c1-2-9-28(10-3-1)30-19-23-34(24-20-30)43(35-25-21-29-11-4-5-13-33(29)27-35)39-16-8-15-37-38-26-22-32-18-17-31-12-6-7-14-36(31)40(32)42(38)44-41(37)39/h1-27H
InChIKeyVTADBNIYAAKNNM-UHFFFAOYSA-N
XLogP12.18
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 130466814
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 167182773
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167182004
N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 130466818
N-naphthalen-2-yl-N-(4-phenylphenyl)-6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-amine
CID 169296395
N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 168804045
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 169063295
N-(4-naphthalen-2-ylphenyl)-N,3-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 177131034
N,N-bis[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]naphthalen-2-amine
CID 59893001
N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 158284393
N-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine;N-[4-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]naphthalen-1-amine
CID 159314594
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 159519229

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine?
The IUPAC name of N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine (CID 130466786) is N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine.
What is the SMILES notation for N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine?
The canonical SMILES for N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine is c1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3cccc4c3oc3c4ccc4ccc5ccccc5c43)cc2)cc1.
What is the InChIKey of N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine?
The InChIKey is VTADBNIYAAKNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO/c1-2-9-28(10-3-1)30-19-23-34(24-20-30)43(35-25-21-29-11-4-5-13-33(29)27-35)39-16-8-15-37-38-26-22-32-18-17-31-12-6-7-14-36(31)40(32)42(38)44-41(37)39/h1-27H.
What are the key properties of N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine?
N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine has a molecular weight of 561.68 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine is sourced from PubChem (CID 130466786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).