N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine

C48H31NS — CID 171433554

IUPACN-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(sc5c6ccccc6c6ccccc6c45)c3-c3ccccc3)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)31-38)44-30-29-43-46-41-21-11-9-19-39(41)40-20-10-12-22-42(40)47(46)50-48(43)45(44)35-16-5-2-6-17-35/h1-31H
InChIKeyDVGGLMIRZLEJAJ-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

About N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine

N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine (PubChem CID 171433554) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine
PubChem CID171433554
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(sc5c6ccccc6c6ccccc6c45)c3-c3ccccc3)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)31-38)44-30-29-43-46-41-21-11-9-19-39(41)40-20-10-12-22-42(40)47(46)50-48(43)45(44)35-16-5-2-6-17-35/h1-31H
InChIKeyDVGGLMIRZLEJAJ-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

N-naphthalen-2-yl-19-phenyl-N-(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 171433613
8-N,10-N-dinaphthalen-2-yl-10-N-phenyl-8-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,10-diamine
CID 166856058
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(20),16,18-decaen-17-amine
CID 171433251
N,4-bis(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-amine;N-[4-(4-naphthalen-2-yldibenzothiophen-3-yl)phenyl]-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;N-phenyl-N,4-bis(4-phenylphenyl)dibenzothiophen-3-amine;4-phenyl-N-[4-[4-(4-phenylphenyl)dibenzothiophen-3-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)dibenzothiophen-3-yl]phenyl]aniline;N,N,4-tris(4-phenylphenyl)dibenzothiophen-3-amine
CID 163608762
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
N-naphthalen-2-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-7-phenyldibenzothiophen-4-amine
CID 167396397
N-(9,9-dimethylfluoren-2-yl)-4-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 135277767
9,9-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 166503505
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-naphthalen-2-yl-10-phenyl-N-(4-phenylphenyl)phenanthren-9-amine
CID 155304299
N-naphthalen-2-yl-5,10-diphenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 167253410
N-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 121296524

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine?
The IUPAC name of N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine (CID 171433554) is N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine.
What is the SMILES notation for N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine?
The canonical SMILES for N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine is c1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(sc5c6ccccc6c6ccccc6c45)c3-c3ccccc3)cc2)cc1.
What is the InChIKey of N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine?
The InChIKey is DVGGLMIRZLEJAJ-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)31-38)44-30-29-43-46-41-21-11-9-19-39(41)40-20-10-12-22-42(40)47(46)50-48(43)45(44)35-16-5-2-6-17-35/h1-31H.
What are the key properties of N-naphthalen-2-yl-19-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(20),16,18-decaen-18-amine?
N-naphthalen-2-yl-19-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(20),16,18-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-19-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(20),16,18-decaen-18-amine is sourced from PubChem (CID 171433554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).