3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene

C57H37ClN4S — CID 145390565

IUPAC3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene
SMILESCCc1nc(Cl)c(-n2c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c3c4ccccc4c4c5ccc6ccccc6c5sc4c32)nc1-c1ccccc1C
InChIInChI=1S/C57H37ClN4S/c1-3-46-52(38-19-9-7-15-33(38)2)60-57(56(58)59-46)62-48-30-27-35(36-26-28-41-40-21-13-14-24-47(40)61(49(41)32-36)37-17-5-4-6-18-37)31-45(48)50-42-22-11-12-23-43(42)51-44-29-25-34-16-8-10-20-39(34)54(44)63-55(51)53(50)62/h4-32H,3H2,1-2H3
InChIKeyUYAMWOMEHPPYLZ-UHFFFAOYSA-N
MW845.47 g/mol
LogP16.20
Rot. Bonds5

About 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene

3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 145390565) has the molecular formula C57H37ClN4S and a molecular weight of 845.47 g/mol. Its IUPAC name is 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene
PubChem CID145390565
Molecular FormulaC57H37ClN4S
Molecular Weight845.47 g/mol
Exact Mass844.24
IUPAC Name3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene
SMILESCCc1nc(Cl)c(-n2c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c3c4ccccc4c4c5ccc6ccccc6c5sc4c32)nc1-c1ccccc1C
InChIInChI=1S/C57H37ClN4S/c1-3-46-52(38-19-9-7-15-33(38)2)60-57(56(58)59-46)62-48-30-27-35(36-26-28-41-40-21-13-14-24-47(40)61(49(41)32-36)37-17-5-4-6-18-37)31-45(48)50-42-22-11-12-23-43(42)51-44-29-25-34-16-8-10-20-39(34)54(44)63-55(51)53(50)62/h4-32H,3H2,1-2H3
InChIKeyUYAMWOMEHPPYLZ-UHFFFAOYSA-N
XLogP16.20
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.47
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

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9-[3-(2-methylphenyl)phenyl]-7-phenylbenzo[c]carbazole
CID 90175676
3-[9-(3-chloroquinoxalin-2-yl)carbazol-2-yl]-9-phenylcarbazole
CID 121263635
9-[3,5-bis(2-naphthalen-1-ylcarbazol-9-yl)phenyl]-2-naphthalen-1-ylcarbazole;5-methyl-9-[3-[5-methyl-3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-(2-methylphenyl)carbazole;3-(2-methylphenyl)-9-[3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]carbazole;9-naphthalen-1-yl-7-[3-(9-naphthalen-1-ylbenzo[c]carbazol-7-yl)phenyl]benzo[c]carbazole
CID 158136408
3-naphthalen-1-yl-9-phenyl-6-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126764169
2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole
CID 122666172
2-(8-methylnaphthalen-1-yl)-9-phenylcarbazole
CID 170093624
12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 121246518
11-phenyl-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole;5-phenyl-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole;7-phenyl-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 159128944
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3-(7,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3-(6,9-diphenylcarbazol-3-yl)-6-naphthalen-1-yl-9-phenylcarbazole
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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene (CID 145390565) is 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene is CCc1nc(Cl)c(-n2c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c3c4ccccc4c4c5ccc6ccccc6c5sc4c32)nc1-c1ccccc1C.
What is the InChIKey of 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene?
The InChIKey is UYAMWOMEHPPYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37ClN4S/c1-3-46-52(38-19-9-7-15-33(38)2)60-57(56(58)59-46)62-48-30-27-35(36-26-28-41-40-21-13-14-24-47(40)61(49(41)32-36)37-17-5-4-6-18-37)31-45(48)50-42-22-11-12-23-43(42)51-44-29-25-34-16-8-10-20-39(34)54(44)63-55(51)53(50)62/h4-32H,3H2,1-2H3.
What are the key properties of 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene?
3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 845.47 g/mol, XLogP of 16.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-ethyl-6-(2-methylphenyl)pyrazin-2-yl]-7-(9-phenylcarbazol-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 145390565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).