4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine

C177H121N9OS4 — CID 158170779

IUPAC4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc1CSC2.c1ccc(-c2cc(-c3ccc4c(c3)-c3ccc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)cc3CSC4)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)CSCc3ccc(-c5cccc6c5oc5ccccc56)cc3-4)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)CSCc3ccc(-n5c6ccccc6c6ccccc65)cc3-4)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H33N3S.C44H29N3S.C43H30N2S.C43H29NOS/c1-3-9-32(10-4-1)46-26-42(27-47(50-46)33-11-5-2-6-12-33)35-15-16-38-30-51-31-43-21-34(17-18-44(43)45(38)25-35)39-22-40(36-13-7-19-48-28-36)24-41(23-39)37-14-8-20-49-29-37;1-45-35-18-21-44-40(25-35)38-14-8-9-15-43(38)47(44)36-19-16-32-27-48-28-34-22-31(17-20-37(34)39(32)26-36)33-23-41(29-10-4-2-5-11-29)46-42(24-33)30-12-6-3-7-13-30;1-3-11-29(12-4-1)40-24-33(25-41(44-40)30-13-5-2-6-14-30)31-20-22-36-34(23-31)28-46-27-32-19-21-35(26-39(32)36)45-42-17-9-7-15-37(42)38-16-8-10-18-43(38)45;1-3-10-28(11-4-1)40-24-33(25-41(44-40)29-12-5-2-6-13-29)30-20-21-35-34(22-30)27-46-26-32-19-18-31(23-39(32)35)36-15-9-16-38-37-14-7-8-17-42(37)45-43(36)38/h1-29H,30-31H2;2-26H,27-28H2;1-26H,27-28H2;1-25H,26-27H2
InChIKeyFXKPHWMLKXCHCJ-UHFFFAOYSA-N
MW2518.24 g/mol
LogP48.09
Rot. Bonds18

About 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine

4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine (PubChem CID 158170779) has the molecular formula C177H121N9OS4 and a molecular weight of 2518.24 g/mol. Its IUPAC name is 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine.

Molecular Properties

Compound Name4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine
PubChem CID158170779
Molecular FormulaC177H121N9OS4
Molecular Weight2518.24 g/mol
Exact Mass2515.86
IUPAC Name4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc1CSC2.c1ccc(-c2cc(-c3ccc4c(c3)-c3ccc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)cc3CSC4)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)CSCc3ccc(-c5cccc6c5oc5ccccc56)cc3-4)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)CSCc3ccc(-n5c6ccccc6c6ccccc65)cc3-4)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H33N3S.C44H29N3S.C43H30N2S.C43H29NOS/c1-3-9-32(10-4-1)46-26-42(27-47(50-46)33-11-5-2-6-12-33)35-15-16-38-30-51-31-43-21-34(17-18-44(43)45(38)25-35)39-22-40(36-13-7-19-48-28-36)24-41(23-39)37-14-8-20-49-29-37;1-45-35-18-21-44-40(25-35)38-14-8-9-15-43(38)47(44)36-19-16-32-27-48-28-34-22-31(17-20-37(34)39(32)26-36)33-23-41(29-10-4-2-5-11-29)46-42(24-33)30-12-6-3-7-13-30;1-3-11-29(12-4-1)40-24-33(25-41(44-40)30-13-5-2-6-14-30)31-20-22-36-34(23-31)28-46-27-32-19-21-35(26-39(32)36)45-42-17-9-7-15-37(42)38-16-8-10-18-43(38)45;1-3-10-28(11-4-1)40-24-33(25-41(44-40)29-12-5-2-6-13-29)30-20-21-35-34(22-30)27-46-26-32-19-18-31(23-39(32)35)36-15-9-16-38-37-14-7-8-17-42(37)45-43(36)38/h1-29H,30-31H2;2-26H,27-28H2;1-26H,27-28H2;1-25H,26-27H2
InChIKeyFXKPHWMLKXCHCJ-UHFFFAOYSA-N
XLogP48.09
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002518.24
LogP ≤ 548.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine with MolForge

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Related Compounds

9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole
CID 140727920
9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole;9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole;9-(10-dibenzofuran-3-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole;9-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole
CID 159458201
bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole
CID 160534888
9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole
CID 121441466
3-dibenzofuran-4-yl-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 121422970
9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile
CID 121441442
10-dibenzofuran-4-yl-2-(3,5-dipyridin-3-ylphenyl)-6-phenyl-5,7-dihydrobenzo[d][2]benzazepine
CID 121442006
4-(3-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-10-yl)-2,6-diphenylpyridine;3-[3-(3-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine;3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzoxepine;3,10-di(dibenzofuran-1-yl)-5,7-dihydrobenzo[d][2]benzoxepine
CID 162096333
3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441507
3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-9-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)carbazole
CID 118149555
4-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;4-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;4-(10-dibenzofuran-3-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;4-[10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]-2,6-diphenylpyridine
CID 160901581
3-(4-carbazol-9-ylphenyl)-6-isocyano-9-naphthalen-2-ylcarbazole;2-dibenzofuran-4-yl-9-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]carbazole;2-dibenzofuran-4-yl-9-[4-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158487434

Frequently Asked Questions

What is the IUPAC name of 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine?
The IUPAC name of 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine (CID 158170779) is 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine.
What is the SMILES notation for 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine?
The canonical SMILES for 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc1CSC2.c1ccc(-c2cc(-c3ccc4c(c3)-c3ccc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)cc3CSC4)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)CSCc3ccc(-c5cccc6c5oc5ccccc56)cc3-4)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)CSCc3ccc(-n5c6ccccc6c6ccccc65)cc3-4)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine?
The InChIKey is FXKPHWMLKXCHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3S.C44H29N3S.C43H30N2S.C43H29NOS/c1-3-9-32(10-4-1)46-26-42(27-47(50-46)33-11-5-2-6-12-33)35-15-16-38-30-51-31-43-21-34(17-18-44(43)45(38)25-35)39-22-40(36-13-7-19-48-28-36)24-41(23-39)37-14-8-20-49-29-37;1-45-35-18-21-44-40(25-35)38-14-8-9-15-43(38)47(44)36-19-16-32-27-48-28-34-22-31(17-20-37(34)39(32)26-36)33-23-41(29-10-4-2-5-11-29)46-42(24-33)30-12-6-3-7-13-30;1-3-11-29(12-4-1)40-24-33(25-41(44-40)30-13-5-2-6-14-30)31-20-22-36-34(23-31)28-46-27-32-19-21-35(26-39(32)36)45-42-17-9-7-15-37(42)38-16-8-10-18-43(38)45;1-3-10-28(11-4-1)40-24-33(25-41(44-40)29-12-5-2-6-13-29)30-20-21-35-34(22-30)27-46-26-32-19-18-31(23-39(32)35)36-15-9-16-38-37-14-7-8-17-42(37)45-43(36)38/h1-29H,30-31H2;2-26H,27-28H2;1-26H,27-28H2;1-25H,26-27H2.
What are the key properties of 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine?
4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine has a molecular weight of 2518.24 g/mol, XLogP of 48.09, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine is sourced from PubChem (CID 158170779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).