2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane

C56H51NS — CID 142292984

IUPAC2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane
SMILESC/C=C\C.C=CC=C.C=Cc1c(C=C)n(-c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4sc5cc6c7c(cccc7c5c4c3)C3=C6CCC=C3)cc12.CC
InChIInChI=1S/C46H31NS.C4H8.C4H6.C2H6/c1-3-33-38-25-30(19-23-42(38)47(41(33)4-2)32-21-17-29(18-22-32)28-11-6-5-7-12-28)31-20-24-43-40(26-31)46-37-16-10-15-36-34-13-8-9-14-35(34)39(45(36)37)27-44(46)48-43;2*1-3-4-2;1-2/h3-8,10-13,15-27H,1-2,9,14H2;3-4H,1-2H3;3-4H,1-2H2;1-2H3/b;4-3-;;
InChIKeyCYCHWMCBUIBHPF-MECAPONASA-N
MW770.10 g/mol
LogP17.31
Rot. Bonds6

About 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane

2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane (PubChem CID 142292984) has the molecular formula C56H51NS and a molecular weight of 770.10 g/mol. Its IUPAC name is 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane.

Molecular Properties

Compound Name2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane
PubChem CID142292984
Molecular FormulaC56H51NS
Molecular Weight770.10 g/mol
Exact Mass769.37
IUPAC Name2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane
SMILESC/C=C\C.C=CC=C.C=Cc1c(C=C)n(-c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4sc5cc6c7c(cccc7c5c4c3)C3=C6CCC=C3)cc12.CC
InChIInChI=1S/C46H31NS.C4H8.C4H6.C2H6/c1-3-33-38-25-30(19-23-42(38)47(41(33)4-2)32-21-17-29(18-22-32)28-11-6-5-7-12-28)31-20-24-43-40(26-31)46-37-16-10-15-36-34-13-8-9-14-35(34)39(45(36)37)27-44(46)48-43;2*1-3-4-2;1-2/h3-8,10-13,15-27H,1-2,9,14H2;3-4H,1-2H3;3-4H,1-2H2;1-2H3/b;4-3-;;
InChIKeyCYCHWMCBUIBHPF-MECAPONASA-N
XLogP17.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.10
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane with MolForge

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Related Compounds

2,3-bis(ethenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)-1-triphenylen-2-ylindole
CID 142292988
9-dibenzothiophen-3-yl-3-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)carbazole;prop-1-ene
CID 142292975
butane;(Z)-but-2-ene;3-(9-oxahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)-9-(3-phenylphenyl)carbazole
CID 142293100
1-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,3-bis(ethenyl)-5-[13-ethyl-14-[(Z)-prop-1-enyl]-9-thiapentacyclo[10.6.1.02,10.03,8.015,19]nonadeca-1(19),2(10),3(8),4,6,11,13,15,17-nonaen-5-yl]indole;prop-1-ene
CID 142292939
9-[3-(4-phenylphenyl)phenyl]-3-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)carbazole
CID 134301089
3-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 177077251
9-dibenzothiophen-3-yl-3-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)carbazole
CID 134301090
N-[4-[4-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]phenyl]-N,4-diphenylaniline
CID 170106811
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488
3-[3-ethenyl-1-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]indol-5-yl]-9-(9H-fluoren-3-yl)carbazole
CID 144619407
2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene
CID 145444880
9-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-3,4-dihydrocarbazole
CID 89302416

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane?
The IUPAC name of 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane (CID 142292984) is 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane.
What is the SMILES notation for 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane?
The canonical SMILES for 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane is C/C=C\C.C=CC=C.C=Cc1c(C=C)n(-c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4sc5cc6c7c(cccc7c5c4c3)C3=C6CCC=C3)cc12.CC.
What is the InChIKey of 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane?
The InChIKey is CYCHWMCBUIBHPF-MECAPONASA-N. The full InChI is InChI=1S/C46H31NS.C4H8.C4H6.C2H6/c1-3-33-38-25-30(19-23-42(38)47(41(33)4-2)32-21-17-29(18-22-32)28-11-6-5-7-12-28)31-20-24-43-40(26-31)46-37-16-10-15-36-34-13-8-9-14-35(34)39(45(36)37)27-44(46)48-43;2*1-3-4-2;1-2/h3-8,10-13,15-27H,1-2,9,14H2;3-4H,1-2H3;3-4H,1-2H2;1-2H3/b;4-3-;;.
What are the key properties of 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane?
2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane has a molecular weight of 770.10 g/mol, XLogP of 17.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(ethenyl)-1-(4-phenylphenyl)-5-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13(18),16,19,21-decaen-5-yl)indole;buta-1,3-diene;(Z)-but-2-ene;ethane is sourced from PubChem (CID 142292984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).