bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane

C94H78N2OS — CID 145347735

IUPACbis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane
SMILESC=CC=C.C=CC=C.CC.CC.Cc1ccc2c(c1)c1cc(C)c3c(ccc4cccc(C)c43)c1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1.Cc1ccc2c(c1)c1cc3ccc4cccc5ccc(c3c45)c1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C41H29NO.C41H25NS.2C4H6.2C2H6/c1-24-14-21-36-34(22-24)35-23-26(3)39-33(20-17-28-9-6-8-25(2)38(28)39)40(35)42(36)29-18-15-27(16-19-29)30-11-7-12-32-31-10-4-5-13-37(31)43-41(30)32;1-24-12-21-36-34(22-24)35-23-28-14-13-26-6-4-7-27-17-20-33(39(28)38(26)27)40(35)42(36)29-18-15-25(16-19-29)30-9-5-10-32-31-8-2-3-11-37(31)43-41(30)32;2*1-3-4-2;2*1-2/h4-23H,1-3H3;2-23H,1H3;2*3-4H,1-2H2;2*1-2H3
InChIKeyZUGZMQMIKIENIV-UHFFFAOYSA-N
MW1283.74 g/mol
LogP28.38
Rot. Bonds6

About bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane

bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane (PubChem CID 145347735) has the molecular formula C94H78N2OS and a molecular weight of 1283.74 g/mol. Its IUPAC name is bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane.

Molecular Properties

Compound Namebis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane
PubChem CID145347735
Molecular FormulaC94H78N2OS
Molecular Weight1283.74 g/mol
Exact Mass1282.58
IUPAC Namebis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane
SMILESC=CC=C.C=CC=C.CC.CC.Cc1ccc2c(c1)c1cc(C)c3c(ccc4cccc(C)c43)c1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1.Cc1ccc2c(c1)c1cc3ccc4cccc5ccc(c3c45)c1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C41H29NO.C41H25NS.2C4H6.2C2H6/c1-24-14-21-36-34(22-24)35-23-26(3)39-33(20-17-28-9-6-8-25(2)38(28)39)40(35)42(36)29-18-15-27(16-19-29)30-11-7-12-32-31-10-4-5-13-37(31)43-41(30)32;1-24-12-21-36-34(22-24)35-23-28-14-13-26-6-4-7-27-17-20-33(39(28)38(26)27)40(35)42(36)29-18-15-25(16-19-29)30-9-5-10-32-31-8-2-3-11-37(31)43-41(30)32;2*1-3-4-2;2*1-2/h4-23H,1-3H3;2-23H,1H3;2*3-4H,1-2H2;2*1-2H3
InChIKeyZUGZMQMIKIENIV-UHFFFAOYSA-N
XLogP28.38
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.74
LogP ≤ 528.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane with MolForge

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Related Compounds

buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane
CID 145347641
6-(4-carbazol-9-ylphenyl)-2-dibenzofuran-4-yl-9-naphthalen-2-ylcarbazole;6-(4-carbazol-9-ylphenyl)-2-dibenzofuran-4-yl-9-(4-naphthalen-2-ylphenyl)carbazole;6-(4-carbazol-9-ylphenyl)-2-dibenzothiophen-4-yl-9-naphthalen-2-ylcarbazole;6-(4-carbazol-9-ylphenyl)-2-dibenzothiophen-4-yl-9-(4-naphthalen-2-ylphenyl)carbazole
CID 161381988
6-(4-carbazol-9-ylphenyl)-2-dibenzofuran-4-yl-9-naphthalen-2-ylcarbazole;6-(4-carbazol-9-ylphenyl)-2-dibenzofuran-4-yl-9-(4-naphthalen-2-ylphenyl)carbazole;6-(4-carbazol-9-ylphenyl)-2-dibenzothiophen-4-yl-9-(4-naphthalen-2-ylphenyl)carbazole
CID 162161949
2-dibenzofuran-4-yl-7-(4-dibenzothiophen-4-ylphenyl)-5-phenylindolo[2,3-b]carbazole
CID 126579968
5-dibenzofuran-4-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene;5-dibenzothiophen-4-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene;9-phenyl-5-(9-phenylcarbazol-1-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene;9-phenyl-5-(9-phenylcarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene;9-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene
CID 159371655
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-[4-[4-[9-(4-ethenylphenyl)carbazol-3-yl]phenyl]phenyl]-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-[9-(4-ethenylphenyl)carbazol-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 158012362
9-(4-dibenzofuran-4-ylphenyl)-3-methylcarbazole
CID 129128081
12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163459880
3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole
CID 134511649
15-(4-dibenzofuran-4-ylphenyl)-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-dibenzofuran-4-yl-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-dibenzothiophen-4-yl-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 159961314
5-(4-dibenzofuran-4-ylphenyl)-3-phenyl-[1]benzofuro[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1]benzofuro[3,2-c]carbazole;3-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 159515126
2-dibenzofuran-4-yl-6-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole;3-dibenzofuran-4-yl-9-phenyl-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole;2-dibenzothiophen-4-yl-6-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole;3-dibenzothiophen-4-yl-9-phenyl-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 159942407

Frequently Asked Questions

What is the IUPAC name of bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane?
The IUPAC name of bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane (CID 145347735) is bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane.
What is the SMILES notation for bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane?
The canonical SMILES for bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane is C=CC=C.C=CC=C.CC.CC.Cc1ccc2c(c1)c1cc(C)c3c(ccc4cccc(C)c43)c1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1.Cc1ccc2c(c1)c1cc3ccc4cccc5ccc(c3c45)c1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane?
The InChIKey is ZUGZMQMIKIENIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29NO.C41H25NS.2C4H6.2C2H6/c1-24-14-21-36-34(22-24)35-23-26(3)39-33(20-17-28-9-6-8-25(2)38(28)39)40(35)42(36)29-18-15-27(16-19-29)30-11-7-12-32-31-10-4-5-13-37(31)43-41(30)32;1-24-12-21-36-34(22-24)35-23-28-14-13-26-6-4-7-27-17-20-33(39(28)38(26)27)40(35)42(36)29-18-15-25(16-19-29)30-9-5-10-32-31-8-2-3-11-37(31)43-41(30)32;2*1-3-4-2;2*1-2/h4-23H,1-3H3;2-23H,1H3;2*3-4H,1-2H2;2*1-2H3.
What are the key properties of bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane?
bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane has a molecular weight of 1283.74 g/mol, XLogP of 28.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane is sourced from PubChem (CID 145347735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).