N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine

C63H38N4OS — CID 126621914

IUPACN-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-n2c3ccc(-c4ccc(N(c5ccc(-n6c7ccccc7c7cnccc76)cc5)c5ccc6sc7ccccc7c6c5)cc4)cc3c3cc4ccc5oc6ccccc6c5c4cc32)cc1
InChIInChI=1S/C63H38N4OS/c1-2-10-42(11-3-1)67-56-29-20-40(34-51(56)52-35-41-21-30-60-63(50(41)37-58(52)67)49-14-5-8-16-59(49)68-60)39-18-22-43(23-19-39)65(46-28-31-62-53(36-46)48-13-6-9-17-61(48)69-62)44-24-26-45(27-25-44)66-55-15-7-4-12-47(55)54-38-64-33-32-57(54)66/h1-38H
InChIKeyBOARAZDVEGDHMR-UHFFFAOYSA-N
MW899.09 g/mol
LogP17.83
Rot. Bonds6

About N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine

N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine (PubChem CID 126621914) has the molecular formula C63H38N4OS and a molecular weight of 899.09 g/mol. Its IUPAC name is N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine
PubChem CID126621914
Molecular FormulaC63H38N4OS
Molecular Weight899.09 g/mol
Exact Mass898.28
IUPAC NameN-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-n2c3ccc(-c4ccc(N(c5ccc(-n6c7ccccc7c7cnccc76)cc5)c5ccc6sc7ccccc7c6c5)cc4)cc3c3cc4ccc5oc6ccccc6c5c4cc32)cc1
InChIInChI=1S/C63H38N4OS/c1-2-10-42(11-3-1)67-56-29-20-40(34-51(56)52-35-41-21-30-60-63(50(41)37-58(52)67)49-14-5-8-16-59(49)68-60)39-18-22-43(23-19-39)65(46-28-31-62-53(36-46)48-13-6-9-17-61(48)69-62)44-24-26-45(27-25-44)66-55-15-7-4-12-47(55)54-38-64-33-32-57(54)66/h1-38H
InChIKeyBOARAZDVEGDHMR-UHFFFAOYSA-N
XLogP17.83
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.09
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine (CID 126621914) is N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine is c1ccc(-n2c3ccc(-c4ccc(N(c5ccc(-n6c7ccccc7c7cnccc76)cc5)c5ccc6sc7ccccc7c6c5)cc4)cc3c3cc4ccc5oc6ccccc6c5c4cc32)cc1.
What is the InChIKey of N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine?
The InChIKey is BOARAZDVEGDHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N4OS/c1-2-10-42(11-3-1)67-56-29-20-40(34-51(56)52-35-41-21-30-60-63(50(41)37-58(52)67)49-14-5-8-16-59(49)68-60)39-18-22-43(23-19-39)65(46-28-31-62-53(36-46)48-13-6-9-17-61(48)69-62)44-24-26-45(27-25-44)66-55-15-7-4-12-47(55)54-38-64-33-32-57(54)66/h1-38H.
What are the key properties of N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine?
N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine has a molecular weight of 899.09 g/mol, XLogP of 17.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-(4-pyrido[4,3-b]indol-5-ylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 126621914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).