N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine

C74H46N2S — CID 168750862

IUPACN-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine
SMILESc1ccc(-c2cc3c(cc2N(c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)c2ccc4sc5ccccc5c4c2)C2(c4ccccc4)c4ccccc4N(c4ccccc4)c4cccc-3c42)cc1
InChIInChI=1S/C74H46N2S/c1-4-21-47(22-5-1)58-45-59-57-31-20-37-68-72(57)73(48-23-6-2-7-24-48,64-35-17-18-36-67(64)76(68)49-25-8-3-9-26-49)66(59)46-69(58)75(50-40-42-71-60(43-50)56-30-13-19-38-70(56)77-71)51-39-41-55-54-29-12-16-34-63(54)74(65(55)44-51)61-32-14-10-27-52(61)53-28-11-15-33-62(53)74/h1-46H
InChIKeyHXQKYEHWJSFMKH-UHFFFAOYSA-N
MW995.26 g/mol
LogP19.68
Rot. Bonds6

About N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine

N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine (PubChem CID 168750862) has the molecular formula C74H46N2S and a molecular weight of 995.26 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine
PubChem CID168750862
Molecular FormulaC74H46N2S
Molecular Weight995.26 g/mol
Exact Mass994.34
IUPAC NameN-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine
SMILESc1ccc(-c2cc3c(cc2N(c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)c2ccc4sc5ccccc5c4c2)C2(c4ccccc4)c4ccccc4N(c4ccccc4)c4cccc-3c42)cc1
InChIInChI=1S/C74H46N2S/c1-4-21-47(22-5-1)58-45-59-57-31-20-37-68-72(57)73(48-23-6-2-7-24-48,64-35-17-18-36-67(64)76(68)49-25-8-3-9-26-49)66(59)46-69(58)75(50-40-42-71-60(43-50)56-30-13-19-38-70(56)77-71)51-39-41-55-54-29-12-16-34-63(54)74(65(55)44-51)61-32-14-10-27-52(61)53-28-11-15-33-62(53)74/h1-46H
InChIKeyHXQKYEHWJSFMKH-UHFFFAOYSA-N
XLogP19.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.26
LogP ≤ 519.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine with MolForge

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Related Compounds

N-dibenzothiophen-2-yl-10-phenyl-N-[2-(2-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]-2'-amine
CID 135166688
N-dibenzothiophen-2-yl-N,10-diphenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 134309219
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 155240522
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3'-phenyl-9,9'-spirobi[fluorene]-2'-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3,9,9-triphenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-3'-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 158679524
N-dibenzothiophen-1-yl-N-(9,9-diphenylfluoren-2-yl)-1,9,13-triphenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-4-amine
CID 168750866
N-[4-(1,13-diphenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)dibenzothiophen-3-amine
CID 168750641
N-(3-dibenzothiophen-2-ylphenyl)-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 155240364
N-dibenzothiophen-4-yl-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 147879368
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-4'-amine
CID 155240036
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3,9,9-triphenylfluoren-2-amine
CID 153433797
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-(2-naphthalen-1-ylphenyl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 135166696
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 134309283

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine?
The IUPAC name of N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine (CID 168750862) is N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine is c1ccc(-c2cc3c(cc2N(c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)c2ccc4sc5ccccc5c4c2)C2(c4ccccc4)c4ccccc4N(c4ccccc4)c4cccc-3c42)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine?
The InChIKey is HXQKYEHWJSFMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H46N2S/c1-4-21-47(22-5-1)58-45-59-57-31-20-37-68-72(57)73(48-23-6-2-7-24-48,64-35-17-18-36-67(64)76(68)49-25-8-3-9-26-49)66(59)46-69(58)75(50-40-42-71-60(43-50)56-30-13-19-38-70(56)77-71)51-39-41-55-54-29-12-16-34-63(54)74(65(55)44-51)61-32-14-10-27-52(61)53-28-11-15-33-62(53)74/h1-46H.
What are the key properties of N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine?
N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine has a molecular weight of 995.26 g/mol, XLogP of 19.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-1,5,13-triphenyl-N-(9,9'-spirobi[fluorene]-2-yl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine is sourced from PubChem (CID 168750862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).