N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine

C68H42N2OS2 — CID 147686983

IUPACN-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2cccc(-c3ccc4cc5c(cc4c3)oc3cc4cc(-c6cccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)c6)ccc4cc35)c2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C68H42N2OS2/c1-3-17-51(18-4-1)69(61-27-13-25-57-55-23-7-9-29-65(55)72-67(57)61)53-21-11-15-43(37-53)45-31-33-47-39-59-60-40-48-34-32-46(36-50(48)42-64(60)71-63(59)41-49(47)35-45)44-16-12-22-54(38-44)70(52-19-5-2-6-20-52)62-28-14-26-58-56-24-8-10-30-66(56)73-68(58)62/h1-42H
InChIKeyGQFPPRAXZROVPC-UHFFFAOYSA-N
MW967.23 g/mol
LogP20.90
Rot. Bonds8

About N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine

N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine (PubChem CID 147686983) has the molecular formula C68H42N2OS2 and a molecular weight of 967.23 g/mol. Its IUPAC name is N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine
PubChem CID147686983
Molecular FormulaC68H42N2OS2
Molecular Weight967.23 g/mol
Exact Mass966.27
IUPAC NameN-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2cccc(-c3ccc4cc5c(cc4c3)oc3cc4cc(-c6cccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)c6)ccc4cc35)c2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C68H42N2OS2/c1-3-17-51(18-4-1)69(61-27-13-25-57-55-23-7-9-29-65(55)72-67(57)61)53-21-11-15-43(37-53)45-31-33-47-39-59-60-40-48-34-32-46(36-50(48)42-64(60)71-63(59)41-49(47)35-45)44-16-12-22-54(38-44)70(52-19-5-2-6-20-52)62-28-14-26-58-56-24-8-10-30-66(56)73-68(58)62/h1-42H
InChIKeyGQFPPRAXZROVPC-UHFFFAOYSA-N
XLogP20.90
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.23
LogP ≤ 520.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine with MolForge

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Related Compounds

N-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)dibenzothiophen-4-amine
CID 164955404
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
N-dibenzothiophen-4-yl-3-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-2-amine
CID 170675645
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 174322209
N-dibenzothiophen-4-yl-N-[4-(6-phenylnaphthalen-2-yl)phenyl]dibenzofuran-1-amine
CID 154605749
N-dibenzothiophen-4-yl-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzofuran-3-amine
CID 154605494
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566107
N-dibenzothiophen-4-yl-N-(7-phenylphenanthren-2-yl)dibenzofuran-2-amine
CID 163425297
1-N-dibenzofuran-3-yl-6-N,6-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,6-diamine;1-N-dibenzofuran-3-yl-1-N-(4-naphthalen-2-ylphenyl)-6-N,6-N-diphenyldibenzothiophene-1,6-diamine
CID 158546525
N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 161160579
N-(3-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172500806
N-[2-[2-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167086407

Frequently Asked Questions

What is the IUPAC name of N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
The IUPAC name of N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine (CID 147686983) is N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine is c1ccc(N(c2cccc(-c3ccc4cc5c(cc4c3)oc3cc4cc(-c6cccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)c6)ccc4cc35)c2)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
The InChIKey is GQFPPRAXZROVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42N2OS2/c1-3-17-51(18-4-1)69(61-27-13-25-57-55-23-7-9-29-65(55)72-67(57)61)53-21-11-15-43(37-53)45-31-33-47-39-59-60-40-48-34-32-46(36-50(48)42-64(60)71-63(59)41-49(47)35-45)44-16-12-22-54(38-44)70(52-19-5-2-6-20-52)62-28-14-26-58-56-24-8-10-30-66(56)73-68(58)62/h1-42H.
What are the key properties of N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine has a molecular weight of 967.23 g/mol, XLogP of 20.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 147686983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).