N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine

C54H33NOS2 — CID 165015995

IUPACN-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cccc5oc6ccc7c8ccccc8sc7c6c45)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C54H33NOS2/c1-2-11-34(12-3-1)40-13-4-5-14-41(40)35-21-25-37(26-22-35)55(39-29-32-51-46(33-39)44-16-7-8-19-49(44)57-51)38-27-23-36(24-28-38)42-17-10-18-47-52(42)53-48(56-47)31-30-45-43-15-6-9-20-50(43)58-54(45)53/h1-33H
InChIKeyFQUJLMQPTWRYEC-UHFFFAOYSA-N
MW776.00 g/mol
LogP16.79
Rot. Bonds6

About N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine

N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine (PubChem CID 165015995) has the molecular formula C54H33NOS2 and a molecular weight of 776.00 g/mol. Its IUPAC name is N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine
PubChem CID165015995
Molecular FormulaC54H33NOS2
Molecular Weight776.00 g/mol
Exact Mass775.20
IUPAC NameN-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cccc5oc6ccc7c8ccccc8sc7c6c45)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C54H33NOS2/c1-2-11-34(12-3-1)40-13-4-5-14-41(40)35-21-25-37(26-22-35)55(39-29-32-51-46(33-39)44-16-7-8-19-49(44)57-51)38-27-23-36(24-28-38)42-17-10-18-47-52(42)53-48(56-47)31-30-45-43-15-6-9-20-50(43)58-54(45)53/h1-33H
InChIKeyFQUJLMQPTWRYEC-UHFFFAOYSA-N
XLogP16.79
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine with MolForge

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Related Compounds

3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline
CID 164973081
1-N-dibenzofuran-2-yl-3-N-dibenzothiophen-2-yl-5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605120
N-(4-naphthalen-1-ylphenyl)-7-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 165037303
N-[4-(9-oxa-20-thiapentacyclo[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-phenyl-4-(4-triphenylsilylphenyl)aniline
CID 165038709
N-phenyl-N-[4-[8-(N-[6-[4-(N-phenylanilino)phenyl]dibenzothiophen-2-yl]anilino)dibenzothiophen-4-yl]phenyl]dibenzofuran-3-amine
CID 129194386
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428274
3-[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,N-bis(4-phenylphenyl)aniline
CID 165085961
N-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 159820333
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[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 164990906
N-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 170383559
7-N-dibenzofuran-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N-(4-naphthalen-1-ylphenyl)-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 167608369
N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
CID 165073444

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine (CID 165015995) is N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine is c1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cccc5oc6ccc7c8ccccc8sc7c6c45)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine?
The InChIKey is FQUJLMQPTWRYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS2/c1-2-11-34(12-3-1)40-13-4-5-14-41(40)35-21-25-37(26-22-35)55(39-29-32-51-46(33-39)44-16-7-8-19-49(44)57-51)38-27-23-36(24-28-38)42-17-10-18-47-52(42)53-48(56-47)31-30-45-43-15-6-9-20-50(43)58-54(45)53/h1-33H.
What are the key properties of N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine?
N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine has a molecular weight of 776.00 g/mol, XLogP of 16.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-oxa-20-thiapentacyclo[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-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 165015995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).