4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline

C56H37NS — CID 130466902

IUPAC4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc(-c5ccccc5)cc5c4sc4c5ccc5ccc6ccccc6c54)cc3)cc2)cc1
InChIInChI=1S/C56H37NS/c1-4-12-38(13-5-1)41-22-29-47(30-23-41)57(48-31-24-42(25-32-48)39-14-6-2-7-15-39)49-33-26-44(27-34-49)52-36-46(40-16-8-3-9-17-40)37-53-51-35-28-45-21-20-43-18-10-11-19-50(43)54(45)56(51)58-55(52)53/h1-37H
InChIKeyQJKOAWYMXBIHHJ-UHFFFAOYSA-N
MW755.99 g/mol
LogP16.50
Rot. Bonds7

About 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline

4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline (PubChem CID 130466902) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline.

Molecular Properties

Compound Name4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline
PubChem CID130466902
Molecular FormulaC56H37NS
Molecular Weight755.99 g/mol
Exact Mass755.26
IUPAC Name4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc(-c5ccccc5)cc5c4sc4c5ccc5ccc6ccccc6c54)cc3)cc2)cc1
InChIInChI=1S/C56H37NS/c1-4-12-38(13-5-1)41-22-29-47(30-23-41)57(48-31-24-42(25-32-48)39-14-6-2-7-15-39)49-33-26-44(27-34-49)52-36-46(40-16-8-3-9-17-40)37-53-51-35-28-45-21-20-43-18-10-11-19-50(43)54(45)56(51)58-55(52)53/h1-37H
InChIKeyQJKOAWYMXBIHHJ-UHFFFAOYSA-N
XLogP16.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.99
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline with MolForge

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Related Compounds

3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[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]aniline
CID 130466870
N,4-diphenyl-N-[4-(2-phenyldibenzothiophen-4-yl)phenyl]aniline
CID 140919502
N,4-diphenyl-N-[4-[4-(4-phenylphenyl)dibenzothiophen-2-yl]phenyl]aniline
CID 140919485
2,4-bis(4-phenylphenyl)-6-[4-(3-thiapentacyclo[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]-1,3,5-triazine
CID 139447186
1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenyl-5-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-5-N-(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604907
N-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 121296524
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
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
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 169285320
N-phenyl-N-[4-(4-phenylphenyl)phenyl]benzo[g]phenanthren-3-amine
CID 167181851
N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-4-phenylaniline
CID 165074957

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline?
The IUPAC name of 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline (CID 130466902) is 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline.
What is the SMILES notation for 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline?
The canonical SMILES for 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc(-c5ccccc5)cc5c4sc4c5ccc5ccc6ccccc6c54)cc3)cc2)cc1.
What is the InChIKey of 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline?
The InChIKey is QJKOAWYMXBIHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c1-4-12-38(13-5-1)41-22-29-47(30-23-41)57(48-31-24-42(25-32-48)39-14-6-2-7-15-39)49-33-26-44(27-34-49)52-36-46(40-16-8-3-9-17-40)37-53-51-35-28-45-21-20-43-18-10-11-19-50(43)54(45)56(51)58-55(52)53/h1-37H.
What are the key properties of 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline?
4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline has a molecular weight of 755.99 g/mol, XLogP of 16.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[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]aniline is sourced from PubChem (CID 130466902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).