9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene

C129H79N5O2S3 — CID 158903034

IUPAC9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene
SMILESCc1ccc(-n2c3ccc(-c4cccnc4)cc3c3cc4c(cc32)sc2c4c3ccccc3c3c2c2cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)ccc2n3-c2cc3ccccc3o2)cc1.c1ccc(-c2ccc3c(c2)c2cc4c(cc2n3-c2ccccc2-c2ccccc2)sc2c4c3ccccc3c3c2c2cc(-c4ccc5c(c4)sc4ccccc45)ccc2n3-c2cc3ccccc3o2)cc1
InChIInChI=1S/C66H38N2OS2.C63H41N3OS/c1-3-15-39(16-4-1)41-28-31-55-50(33-41)51-37-53-61(38-57(51)67(55)54-24-12-10-20-45(54)40-17-5-2-6-18-40)71-66-63(53)48-22-8-9-23-49(48)65-64(66)52-34-42(43-27-30-47-46-21-11-14-26-59(46)70-60(47)35-43)29-32-56(52)68(65)62-36-44-19-7-13-25-58(44)69-62;1-36-18-23-42(24-19-36)65-53-26-22-39(41-12-10-28-64-35-41)30-47(53)48-33-50-57(34-55(48)65)68-62-59(50)44-14-5-6-15-45(44)61-60(62)49-31-38(21-27-54(49)66(61)58-32-40-11-4-9-17-56(40)67-58)37-20-25-52-46(29-37)43-13-7-8-16-51(43)63(52,2)3/h1-38H;4-35H,1-3H3
InChIKeyJFRNFTIDHCAXCN-UHFFFAOYSA-N
MW1827.28 g/mol
LogP37.01
Rot. Bonds9

About 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene

9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene (PubChem CID 158903034) has the molecular formula C129H79N5O2S3 and a molecular weight of 1827.28 g/mol. Its IUPAC name is 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene.

Molecular Properties

Compound Name9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene
PubChem CID158903034
Molecular FormulaC129H79N5O2S3
Molecular Weight1827.28 g/mol
Exact Mass1825.54
IUPAC Name9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene
SMILESCc1ccc(-n2c3ccc(-c4cccnc4)cc3c3cc4c(cc32)sc2c4c3ccccc3c3c2c2cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)ccc2n3-c2cc3ccccc3o2)cc1.c1ccc(-c2ccc3c(c2)c2cc4c(cc2n3-c2ccccc2-c2ccccc2)sc2c4c3ccccc3c3c2c2cc(-c4ccc5c(c4)sc4ccccc45)ccc2n3-c2cc3ccccc3o2)cc1
InChIInChI=1S/C66H38N2OS2.C63H41N3OS/c1-3-15-39(16-4-1)41-28-31-55-50(33-41)51-37-53-61(38-57(51)67(55)54-24-12-10-20-45(54)40-17-5-2-6-18-40)71-66-63(53)48-22-8-9-23-49(48)65-64(66)52-34-42(43-27-30-47-46-21-11-14-26-59(46)70-60(47)35-43)29-32-56(52)68(65)62-36-44-19-7-13-25-58(44)69-62;1-36-18-23-42(24-19-36)65-53-26-22-39(41-12-10-28-64-35-41)30-47(53)48-33-50-57(34-55(48)65)68-62-59(50)44-14-5-6-15-45(44)61-60(62)49-31-38(21-27-54(49)66(61)58-32-40-11-4-9-17-56(40)67-58)37-20-25-52-46(29-37)43-13-7-8-16-51(43)63(52,2)3/h1-38H;4-35H,1-3H3
InChIKeyJFRNFTIDHCAXCN-UHFFFAOYSA-N
XLogP37.01
TPSA58.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001827.28
LogP ≤ 537.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene with MolForge

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Related Compounds

12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5(10),6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 170452551
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
3-Dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]phenyl]carbazole
CID 71278025
15-[4-[4-(19,19-Dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-11,11-dimethyl-25-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492475
6-[3-(8-Dibenzofuran-2-yldibenzothiophen-2-yl)carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine
CID 89850024
6-[3-[3-(3-Dibenzothiophen-4-ylphenyl)phenyl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine
CID 89850029
8-[3-(8-Dibenzothiophen-2-yldibenzofuran-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
CID 89850190
8-[3-[8-[9-(9-Phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
CID 89850230
4,34-Di(dibenzofuran-2-yl)-8,30-diphenyl-19-thia-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene
CID 89958612
16,22-Di(dibenzofuran-2-yl)-12,26-diphenyl-19-thia-12,26-diazanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),2(18),3(15),4,6,8,10,13,16,21,23(35),24,27,29,31,33-hexadecaene
CID 89958637
5-(7-Dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 90191430
5-(7-Dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 90225217

Frequently Asked Questions

What is the IUPAC name of 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?
The IUPAC name of 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene (CID 158903034) is 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene.
What is the SMILES notation for 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?
The canonical SMILES for 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene is Cc1ccc(-n2c3ccc(-c4cccnc4)cc3c3cc4c(cc32)sc2c4c3ccccc3c3c2c2cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)ccc2n3-c2cc3ccccc3o2)cc1.c1ccc(-c2ccc3c(c2)c2cc4c(cc2n3-c2ccccc2-c2ccccc2)sc2c4c3ccccc3c3c2c2cc(-c4ccc5c(c4)sc4ccccc45)ccc2n3-c2cc3ccccc3o2)cc1.
What is the InChIKey of 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?
The InChIKey is JFRNFTIDHCAXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N2OS2.C63H41N3OS/c1-3-15-39(16-4-1)41-28-31-55-50(33-41)51-37-53-61(38-57(51)67(55)54-24-12-10-20-45(54)40-17-5-2-6-18-40)71-66-63(53)48-22-8-9-23-49(48)65-64(66)52-34-42(43-27-30-47-46-21-11-14-26-59(46)70-60(47)35-43)29-32-56(52)68(65)62-36-44-19-7-13-25-58(44)69-62;1-36-18-23-42(24-19-36)65-53-26-22-39(41-12-10-28-64-35-41)30-47(53)48-33-50-57(34-55(48)65)68-62-59(50)44-14-5-6-15-45(44)61-60(62)49-31-38(21-27-54(49)66(61)58-32-40-11-4-9-17-56(40)67-58)37-20-25-52-46(29-37)43-13-7-8-16-51(43)63(52,2)3/h1-38H;4-35H,1-3H3.
What are the key properties of 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?
9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene has a molecular weight of 1827.28 g/mol, XLogP of 37.01, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-benzofuran-2-yl)-5-dibenzothiophen-3-yl-23-phenyl-27-(2-phenylphenyl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene;9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene is sourced from PubChem (CID 158903034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).