2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide

C190H134N4O9S4 — CID 159322464

IUPAC2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
SMILESO=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2C1.O=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc2C1.O=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2C1.O=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc2-c2cc(-c3cccc4oc5ccccc5c34)ccc2C1
InChIInChI=1S/C50H36O2S.C49H35NO2S.C48H34N2O2S.C43H29NO3S/c51-53(52)33-41-23-21-39(47-27-43(35-13-5-1-6-14-35)25-44(28-47)36-15-7-2-8-16-36)31-49(41)50-32-40(22-24-42(50)34-53)48-29-45(37-17-9-3-10-18-37)26-46(30-48)38-19-11-4-12-20-38;51-53(52)32-40-23-21-38(44-26-42(34-13-5-1-6-14-34)25-43(27-44)35-15-7-2-8-16-35)28-46(40)47-29-39(22-24-41(47)33-53)45-30-48(36-17-9-3-10-18-36)50-49(31-45)37-19-11-4-12-20-37;51-53(52)31-39-17-15-35(43-22-41(33-9-3-1-4-10-33)21-42(23-43)34-11-5-2-6-12-34)27-47(39)48-28-36(16-18-40(48)32-53)44-24-45(37-13-7-19-49-29-37)26-46(25-44)38-14-8-20-50-30-38;45-48(46)26-32-20-18-30(34-24-39(28-10-3-1-4-11-28)44-40(25-34)29-12-5-2-6-13-29)22-37(32)38-23-31(19-21-33(38)27-48)35-15-9-17-42-43(35)36-14-7-8-16-41(36)47-42/h1-32H,33-34H2;1-31H,32-33H2;1-30H,31-32H2;1-25H,26-27H2
InChIKeyLDYAXXRDJITXGH-UHFFFAOYSA-N
MW2745.45 g/mol
LogP47.28
Rot. Bonds22

About 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide

2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide (PubChem CID 159322464) has the molecular formula C190H134N4O9S4 and a molecular weight of 2745.45 g/mol. Its IUPAC name is 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide.

Molecular Properties

Compound Name2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
PubChem CID159322464
Molecular FormulaC190H134N4O9S4
Molecular Weight2745.45 g/mol
Exact Mass2742.90
IUPAC Name2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
SMILESO=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2C1.O=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc2C1.O=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2C1.O=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc2-c2cc(-c3cccc4oc5ccccc5c34)ccc2C1
InChIInChI=1S/C50H36O2S.C49H35NO2S.C48H34N2O2S.C43H29NO3S/c51-53(52)33-41-23-21-39(47-27-43(35-13-5-1-6-14-35)25-44(28-47)36-15-7-2-8-16-36)31-49(41)50-32-40(22-24-42(50)34-53)48-29-45(37-17-9-3-10-18-37)26-46(30-48)38-19-11-4-12-20-38;51-53(52)32-40-23-21-38(44-26-42(34-13-5-1-6-14-34)25-43(27-44)35-15-7-2-8-16-35)28-46(40)47-29-39(22-24-41(47)33-53)45-30-48(36-17-9-3-10-18-36)50-49(31-45)37-19-11-4-12-20-37;51-53(52)31-39-17-15-35(43-22-41(33-9-3-1-4-10-33)21-42(23-43)34-11-5-2-6-12-34)27-47(39)48-28-36(16-18-40(48)32-53)44-24-45(37-13-7-19-49-29-37)26-46(25-44)38-14-8-20-50-30-38;45-48(46)26-32-20-18-30(34-24-39(28-10-3-1-4-11-28)44-40(25-34)29-12-5-2-6-13-29)22-37(32)38-23-31(19-21-33(38)27-48)35-15-9-17-42-43(35)36-14-7-8-16-41(36)47-42/h1-32H,33-34H2;1-31H,32-33H2;1-30H,31-32H2;1-25H,26-27H2
InChIKeyLDYAXXRDJITXGH-UHFFFAOYSA-N
XLogP47.28
TPSA201.26 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002745.45
LogP ≤ 547.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide with MolForge

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Related Compounds

5-[(E)-2-dibenzofuran-2-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738796
5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738800
5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
CID 126738850
7-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738854
5,7-bis[(E)-2-(1-benzofuran-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;trifluoromethanesulfonate
CID 126738859
5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738871
5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;trifluoromethanesulfonate
CID 126738884
5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonic acid
CID 135145221
[3-[4,5-Dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
CID 142521194
[3-[2-(4-Dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate
CID 164999945
3-[5-[2-[3-[2-(4-Dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine
CID 165148498
5-(2-Dibenzofuran-2-ylethenyl)-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
CID 173680274

Frequently Asked Questions

What is the IUPAC name of 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The IUPAC name of 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide (CID 159322464) is 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide.
What is the SMILES notation for 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The canonical SMILES for 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide is O=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2C1.O=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc2C1.O=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2C1.O=S1(=O)Cc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc2-c2cc(-c3cccc4oc5ccccc5c34)ccc2C1.
What is the InChIKey of 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The InChIKey is LDYAXXRDJITXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36O2S.C49H35NO2S.C48H34N2O2S.C43H29NO3S/c51-53(52)33-41-23-21-39(47-27-43(35-13-5-1-6-14-35)25-44(28-47)36-15-7-2-8-16-36)31-49(41)50-32-40(22-24-42(50)34-53)48-29-45(37-17-9-3-10-18-37)26-46(30-48)38-19-11-4-12-20-38;51-53(52)32-40-23-21-38(44-26-42(34-13-5-1-6-14-34)25-43(27-44)35-15-7-2-8-16-35)28-46(40)47-29-39(22-24-41(47)33-53)45-30-48(36-17-9-3-10-18-36)50-49(31-45)37-19-11-4-12-20-37;51-53(52)31-39-17-15-35(43-22-41(33-9-3-1-4-10-33)21-42(23-43)34-11-5-2-6-12-34)27-47(39)48-28-36(16-18-40(48)32-53)44-24-45(37-13-7-19-49-29-37)26-46(25-44)38-14-8-20-50-30-38;45-48(46)26-32-20-18-30(34-24-39(28-10-3-1-4-11-28)44-40(25-34)29-12-5-2-6-13-29)22-37(32)38-23-31(19-21-33(38)27-48)35-15-9-17-42-43(35)36-14-7-8-16-41(36)47-42/h1-32H,33-34H2;1-31H,32-33H2;1-30H,31-32H2;1-25H,26-27H2.
What are the key properties of 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide has a molecular weight of 2745.45 g/mol, XLogP of 47.28, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-bis(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-dibenzofuran-1-yl-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide;10-(3,5-diphenylphenyl)-2-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide is sourced from PubChem (CID 159322464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).