11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one

C44H26N4OS — CID 123920510

IUPAC11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one
SMILESO=c1c2ccccc2c2cc(-n3c4c(c5ccccc53)-c3c(c5ccccc5n3-c3ccccc3)CC4)cc3c4c5cnccc5sc4n1c23
InChIInChI=1S/C44H26N4OS/c49-43-30-14-5-4-12-27(30)32-22-26(23-33-39-34-24-45-21-20-38(34)50-44(39)48(43)41(32)33)46-36-17-9-7-15-31(36)40-37(46)19-18-29-28-13-6-8-16-35(28)47(42(29)40)25-10-2-1-3-11-25/h1-17,20-24H,18-19H2
InChIKeyCLDVUUAMUVCSAN-UHFFFAOYSA-N
MW658.79 g/mol
LogP10.46
Rot. Bonds2

About 11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one

11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one (PubChem CID 123920510) has the molecular formula C44H26N4OS and a molecular weight of 658.79 g/mol. Its IUPAC name is 11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one.

Molecular Properties

Compound Name11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one
PubChem CID123920510
Molecular FormulaC44H26N4OS
Molecular Weight658.79 g/mol
Exact Mass658.18
IUPAC Name11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one
SMILESO=c1c2ccccc2c2cc(-n3c4c(c5ccccc53)-c3c(c5ccccc5n3-c3ccccc3)CC4)cc3c4c5cnccc5sc4n1c23
InChIInChI=1S/C44H26N4OS/c49-43-30-14-5-4-12-27(30)32-22-26(23-33-39-34-24-45-21-20-38(34)50-44(39)48(43)41(32)33)46-36-17-9-7-15-31(36)40-37(46)19-18-29-28-13-6-8-16-35(28)47(42(29)40)25-10-2-1-3-11-25/h1-17,20-24H,18-19H2
InChIKeyCLDVUUAMUVCSAN-UHFFFAOYSA-N
XLogP10.46
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indole_3yl_alk_B(1)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one?
The IUPAC name of 11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one (CID 123920510) is 11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one.
What is the SMILES notation for 11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one?
The canonical SMILES for 11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one is O=c1c2ccccc2c2cc(-n3c4c(c5ccccc53)-c3c(c5ccccc5n3-c3ccccc3)CC4)cc3c4c5cnccc5sc4n1c23.
What is the InChIKey of 11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one?
The InChIKey is CLDVUUAMUVCSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c49-43-30-14-5-4-12-27(30)32-22-26(23-33-39-34-24-45-21-20-38(34)50-44(39)48(43)41(32)33)46-36-17-9-7-15-31(36)40-37(46)19-18-29-28-13-6-8-16-35(28)47(42(29)40)25-10-2-1-3-11-25/h1-17,20-24H,18-19H2.
What are the key properties of 11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one?
11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one has a molecular weight of 658.79 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(12-phenyl-6,7-dihydroindolo[3,2-c]carbazol-5-yl)-21-thia-1,17-diazahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9(23),10,12,14(22),15(20),16,18-decaen-2-one is sourced from PubChem (CID 123920510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).