5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine

C36H22ClNO — CID 121260491

IUPAC5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
SMILESClc1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3oc21
InChIInChI=1S/C36H22ClNO/c37-25-15-18-31-33(21-25)29-12-6-7-13-30(29)35-32-19-17-28(22-34(32)39-36(31)35)38(26-10-2-1-3-11-26)27-16-14-23-8-4-5-9-24(23)20-27/h1-22H
InChIKeyFGDIXNIYQJOBGM-UHFFFAOYSA-N
MW520.03 g/mol
LogP11.17
Rot. Bonds3

About 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine

5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine (PubChem CID 121260491) has the molecular formula C36H22ClNO and a molecular weight of 520.03 g/mol. Its IUPAC name is 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine.

Molecular Properties

Compound Name5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
PubChem CID121260491
Molecular FormulaC36H22ClNO
Molecular Weight520.03 g/mol
Exact Mass519.14
IUPAC Name5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
SMILESClc1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3oc21
InChIInChI=1S/C36H22ClNO/c37-25-15-18-31-33(21-25)29-12-6-7-13-30(29)35-32-19-17-28(22-34(32)39-36(31)35)38(26-10-2-1-3-11-26)27-16-14-23-8-4-5-9-24(23)20-27/h1-22H
InChIKeyFGDIXNIYQJOBGM-UHFFFAOYSA-N
XLogP11.17
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine with MolForge

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Related Compounds

5-N,18-N-di(phenanthren-2-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260434
5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260416
5-N,18-N-bis(4-methylphenyl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260427
N,N-bis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 171433676
19-chloro-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348305
N-dibenzofuran-3-yl-N-naphthalen-2-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-amine
CID 146647960
4-phenyl-N-(4-phenylphenyl)-N-[4-[18-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]phenyl]aniline;5-N,5-N,18-N,18-N-tetrakis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 158006523
8-N,23-N-di(phenanthren-2-yl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361439
N-naphthalen-1-yl-N-phenyl-18-[4-(N-phenylanilino)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine
CID 121260370
N-[4-(18-naphthalen-2-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 171433171
N,N,6-triphenylnaphtho[2,1-b][1]benzofuran-9-amine
CID 176844324
17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 146616841

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?
The IUPAC name of 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine (CID 121260491) is 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine.
What is the SMILES notation for 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?
The canonical SMILES for 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine is Clc1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3oc21.
What is the InChIKey of 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?
The InChIKey is FGDIXNIYQJOBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22ClNO/c37-25-15-18-31-33(21-25)29-12-6-7-13-30(29)35-32-19-17-28(22-34(32)39-36(31)35)38(26-10-2-1-3-11-26)27-16-14-23-8-4-5-9-24(23)20-27/h1-22H.
What are the key properties of 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?
5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine has a molecular weight of 520.03 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine is sourced from PubChem (CID 121260491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).