N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine

C48H31NS — CID 171433154

IUPACN-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3cc(-c4ccccc4)c4c(c3)sc3c5ccccc5c5ccccc5c34)cc2)cc1
InChIInChI=1S/C48H31NS/c1-3-13-32(14-4-1)34-23-26-37(27-24-34)49(38-28-25-33-15-7-8-18-36(33)29-38)39-30-44(35-16-5-2-6-17-35)46-45(31-39)50-48-43-22-12-10-20-41(43)40-19-9-11-21-42(40)47(46)48/h1-31H
InChIKeyQJANVILZXHOEFW-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

About N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine

N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine (PubChem CID 171433154) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
PubChem CID171433154
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3cc(-c4ccccc4)c4c(c3)sc3c5ccccc5c5ccccc5c34)cc2)cc1
InChIInChI=1S/C48H31NS/c1-3-13-32(14-4-1)34-23-26-37(27-24-34)49(38-28-25-33-15-7-8-18-36(33)29-38)39-30-44(35-16-5-2-6-17-35)46-45(31-39)50-48-43-22-12-10-20-41(43)40-19-9-11-21-42(40)47(46)48/h1-31H
InChIKeyQJANVILZXHOEFW-UHFFFAOYSA-N
XLogP14.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.32
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

16-phenyl-N,N-bis(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
CID 171433595
5-N-(4-dibenzothiophen-4-ylphenyl)-5-N-naphthalen-2-yl-1-N,3-N-bis(3-phenylphenyl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604879
5-N-naphthalen-2-yl-5-N,18-N,18-N-triphenyl-21-thiapentacyclo[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 121259996
N-(4-naphthalen-2-ylphenyl)-N-phenyl-6-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 167339393
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 162775198
N,6-diphenyl-N-(6-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-8-amine
CID 167339317
N-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 121296524
N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59307963
N-[4-(3,4-diphenyltriphenylen-1-yl)phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59308764
N-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-6-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167339243
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline
CID 170038269
N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 135277605

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
The IUPAC name of N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine (CID 171433154) is N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine.
What is the SMILES notation for N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
The canonical SMILES for N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine is c1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3cc(-c4ccccc4)c4c(c3)sc3c5ccccc5c5ccccc5c34)cc2)cc1.
What is the InChIKey of N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
The InChIKey is QJANVILZXHOEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-3-13-32(14-4-1)34-23-26-37(27-24-34)49(38-28-25-33-15-7-8-18-36(33)29-38)39-30-44(35-16-5-2-6-17-35)46-45(31-39)50-48-43-22-12-10-20-41(43)40-19-9-11-21-42(40)47(46)48/h1-31H.
What are the key properties of N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine has a molecular weight of 653.85 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine is sourced from PubChem (CID 171433154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).