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,9,9-triphenylfluoren-4-amine

C55H35NS2 — CID 164956471

IUPACN-[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,9,9-triphenylfluoren-4-amine
SMILESc1ccc(N(c2ccc(-c3cccc4sc5ccc6c7ccccc7sc6c5c34)cc2)c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C55H35NS2/c1-4-16-37(17-5-1)55(38-18-6-2-7-19-38)45-25-12-10-23-44(45)51-46(55)26-15-27-47(51)56(39-20-8-3-9-21-39)40-32-30-36(31-33-40)41-24-14-29-49-52(41)53-50(57-49)35-34-43-42-22-11-13-28-48(42)58-54(43)53/h1-35H
InChIKeyPCFLDLDWZZYKQQ-UHFFFAOYSA-N
MW774.03 g/mol
LogP15.92
Rot. Bonds6

About 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,9,9-triphenylfluoren-4-amine

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,9,9-triphenylfluoren-4-amine (PubChem CID 164956471) has the molecular formula C55H35NS2 and a molecular weight of 774.03 g/mol. Its IUPAC name is 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,9,9-triphenylfluoren-4-amine.

Molecular Properties

Compound NameN-[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,9,9-triphenylfluoren-4-amine
PubChem CID164956471
Molecular FormulaC55H35NS2
Molecular Weight774.03 g/mol
Exact Mass773.22
IUPAC NameN-[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,9,9-triphenylfluoren-4-amine
SMILESc1ccc(N(c2ccc(-c3cccc4sc5ccc6c7ccccc7sc6c5c34)cc2)c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C55H35NS2/c1-4-16-37(17-5-1)55(38-18-6-2-7-19-38)45-25-12-10-23-44(45)51-46(55)26-15-27-47(51)56(39-20-8-3-9-21-39)40-32-30-36(31-33-40)41-24-14-29-49-52(41)53-50(57-49)35-34-43-42-22-11-13-28-48(42)58-54(43)53/h1-35H
InChIKeyPCFLDLDWZZYKQQ-UHFFFAOYSA-N
XLogP15.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.03
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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,9,9-triphenylfluoren-4-amine with MolForge

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Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 121424236
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)dibenzothiophen-4-amine
CID 121424362
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)-9,9'-spirobi[fluorene]-2-amine
CID 121423435
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-diphenylfluoren-4-amine
CID 121424569
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-9,9-diphenylfluoren-4-amine
CID 121424565
N,N-bis[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-diphenylfluoren-4-amine
CID 121424642
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 168767241
N-(4-dibenzofuran-1-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)dibenzothiophen-2-amine;N-dibenzothiophen-2-yl-N-(9,9-diphenylfluoren-4-yl)dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-(9,9-diphenylfluoren-4-yl)dibenzothiophen-4-amine
CID 159716995
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121381523
N-(4-dibenzothiophen-1-ylphenyl)-9,9-diphenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 170302327
N-(9,9-diphenylfluoren-4-yl)-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)dibenzothiophen-4-amine
CID 177121684

Frequently Asked Questions

What is the IUPAC name of 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,9,9-triphenylfluoren-4-amine?
The IUPAC name of 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,9,9-triphenylfluoren-4-amine (CID 164956471) is 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,9,9-triphenylfluoren-4-amine.
What is the SMILES notation for 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,9,9-triphenylfluoren-4-amine?
The canonical SMILES for 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,9,9-triphenylfluoren-4-amine is c1ccc(N(c2ccc(-c3cccc4sc5ccc6c7ccccc7sc6c5c34)cc2)c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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,9,9-triphenylfluoren-4-amine?
The InChIKey is PCFLDLDWZZYKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35NS2/c1-4-16-37(17-5-1)55(38-18-6-2-7-19-38)45-25-12-10-23-44(45)51-46(55)26-15-27-47(51)56(39-20-8-3-9-21-39)40-32-30-36(31-33-40)41-24-14-29-49-52(41)53-50(57-49)35-34-43-42-22-11-13-28-48(42)58-54(43)53/h1-35H.
What are the key properties of 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,9,9-triphenylfluoren-4-amine?
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,9,9-triphenylfluoren-4-amine has a molecular weight of 774.03 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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,9,9-triphenylfluoren-4-amine is sourced from PubChem (CID 164956471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).