3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine

C125H77N9O5S3 — CID 165091402

IUPAC3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccccc3)c3sc4cc(N(c5ccccc5)c5cccc(-c6nc7ccccc7s6)c5)ccc4c3c2)cc1.c1ccc2oc(-c3ccc(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc5sc6c(N(c7ccc(-c8nc9ccccc9o8)cc7)c7ccc(-c8nc9ccccc9o8)cc7)cc(-c7cccc8oc9ccccc9c78)cc6c5c4)cc3)nc2c1
InChIInChI=1S/C76H44N6O5S.C49H33N3S2/c1-6-18-64-56(12-1)71-55(13-11-23-69(71)83-64)49-42-58-57-44-54(81(50-32-24-45(25-33-50)73-77-59-14-2-7-19-65(59)84-73)51-34-26-46(27-35-51)74-78-60-15-3-8-20-66(60)85-74)40-41-70(57)88-72(58)63(43-49)82(52-36-28-47(29-37-52)75-79-61-16-4-9-21-67(61)86-75)53-38-30-48(31-39-53)76-80-62-17-5-10-22-68(62)87-76;1-5-16-34(17-6-1)36-31-43-42-29-28-41(33-47(42)53-48(43)45(32-36)52(38-21-9-3-10-22-38)39-23-11-4-12-24-39)51(37-19-7-2-8-20-37)40-25-15-18-35(30-40)49-50-44-26-13-14-27-46(44)54-49/h1-44H;1-33H
InChIKeyWTRCKCQHZTYPQN-UHFFFAOYSA-N
MW1881.25 g/mol
LogP36.73
Rot. Bonds19

About 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine

3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine (PubChem CID 165091402) has the molecular formula C125H77N9O5S3 and a molecular weight of 1881.25 g/mol. Its IUPAC name is 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine.

Molecular Properties

Compound Name3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine
PubChem CID165091402
Molecular FormulaC125H77N9O5S3
Molecular Weight1881.25 g/mol
Exact Mass1879.52
IUPAC Name3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccccc3)c3sc4cc(N(c5ccccc5)c5cccc(-c6nc7ccccc7s6)c5)ccc4c3c2)cc1.c1ccc2oc(-c3ccc(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc5sc6c(N(c7ccc(-c8nc9ccccc9o8)cc7)c7ccc(-c8nc9ccccc9o8)cc7)cc(-c7cccc8oc9ccccc9c78)cc6c5c4)cc3)nc2c1
InChIInChI=1S/C76H44N6O5S.C49H33N3S2/c1-6-18-64-56(12-1)71-55(13-11-23-69(71)83-64)49-42-58-57-44-54(81(50-32-24-45(25-33-50)73-77-59-14-2-7-19-65(59)84-73)51-34-26-46(27-35-51)74-78-60-15-3-8-20-66(60)85-74)40-41-70(57)88-72(58)63(43-49)82(52-36-28-47(29-37-52)75-79-61-16-4-9-21-67(61)86-75)53-38-30-48(31-39-53)76-80-62-17-5-10-22-68(62)87-76;1-5-16-34(17-6-1)36-31-43-42-29-28-41(33-47(42)53-48(43)45(32-36)52(38-21-9-3-10-22-38)39-23-11-4-12-24-39)51(37-19-7-2-8-20-37)40-25-15-18-35(30-40)49-50-44-26-13-14-27-46(44)54-49/h1-44H;1-33H
InChIKeyWTRCKCQHZTYPQN-UHFFFAOYSA-N
XLogP36.73
TPSA143.11 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.25
LogP ≤ 536.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine with MolForge

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Related Compounds

3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine
CID 164805612
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 177081805
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 171754195
5-dibenzofuran-1-yl-3-N-dibenzothiophen-2-yl-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 122551974
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
CID 167263888
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
9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine
CID 177082408
3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411605
N-(4-dibenzofuran-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzothiazol-8-amine
CID 167124225
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-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
CID 170031800

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine?
The IUPAC name of 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine (CID 165091402) is 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine.
What is the SMILES notation for 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine?
The canonical SMILES for 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine is c1ccc(-c2cc(N(c3ccccc3)c3ccccc3)c3sc4cc(N(c5ccccc5)c5cccc(-c6nc7ccccc7s6)c5)ccc4c3c2)cc1.c1ccc2oc(-c3ccc(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc5sc6c(N(c7ccc(-c8nc9ccccc9o8)cc7)c7ccc(-c8nc9ccccc9o8)cc7)cc(-c7cccc8oc9ccccc9c78)cc6c5c4)cc3)nc2c1.
What is the InChIKey of 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine?
The InChIKey is WTRCKCQHZTYPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H44N6O5S.C49H33N3S2/c1-6-18-64-56(12-1)71-55(13-11-23-69(71)83-64)49-42-58-57-44-54(81(50-32-24-45(25-33-50)73-77-59-14-2-7-19-65(59)84-73)51-34-26-46(27-35-51)74-78-60-15-3-8-20-66(60)85-74)40-41-70(57)88-72(58)63(43-49)82(52-36-28-47(29-37-52)75-79-61-16-4-9-21-67(61)86-75)53-38-30-48(31-39-53)76-80-62-17-5-10-22-68(62)87-76;1-5-16-34(17-6-1)36-31-43-42-29-28-41(33-47(42)53-48(43)45(32-36)52(38-21-9-3-10-22-38)39-23-11-4-12-24-39)51(37-19-7-2-8-20-37)40-25-15-18-35(30-40)49-50-44-26-13-14-27-46(44)54-49/h1-44H;1-33H.
What are the key properties of 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine?
3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine has a molecular weight of 1881.25 g/mol, XLogP of 36.73, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine is sourced from PubChem (CID 165091402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).