11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole

C40H23N3S — CID 138569013

IUPAC11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc2c(c1)-c1ccccc1-c1cnc(-n3c4ccccc4c4cc5sc6ccccc6c5cc43)nc1-c1ccccc1-2
InChIInChI=1S/C40H23N3S/c1-2-12-25-24(11-1)26-13-3-4-15-28(26)34-23-41-40(42-39(34)31-18-6-5-14-27(25)31)43-35-19-9-7-16-29(35)32-22-38-33(21-36(32)43)30-17-8-10-20-37(30)44-38/h1-23H/b26-24-,27-25-,34-28-,39-31+
InChIKeyULCXSCIKQRILNR-ZHYJUCFTSA-N
MW577.71 g/mol
LogP10.92
Rot. Bonds1

About 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole

11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole (PubChem CID 138569013) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole
PubChem CID138569013
Molecular FormulaC40H23N3S
Molecular Weight577.71 g/mol
Exact Mass577.16
IUPAC Name11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc2c(c1)-c1ccccc1-c1cnc(-n3c4ccccc4c4cc5sc6ccccc6c5cc43)nc1-c1ccccc1-2
InChIInChI=1S/C40H23N3S/c1-2-12-25-24(11-1)26-13-3-4-15-28(26)34-23-41-40(42-39(34)31-18-6-5-14-27(25)31)43-35-19-9-7-16-29(35)32-22-38-33(21-36(32)43)30-17-8-10-20-37(30)44-38/h1-23H/b26-24-,27-25-,34-28-,39-31+
InChIKeyULCXSCIKQRILNR-ZHYJUCFTSA-N
XLogP10.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole with MolForge

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Related Compounds

12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole
CID 138569003
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
11-[4-(4-methylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 147883885
11-(4,5,5-triphenyl-[1]benzogermolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 140805063
11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
CID 118488537
7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
CID 118361055
7-(4,6-dichloro-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 177252934
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine
CID 129224842
11-(4-iodophenyl)-[1]benzothiolo[3,2-b]carbazole
CID 126517447
7-[2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126652548
22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621522

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole (CID 138569013) is 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole is c1ccc2c(c1)-c1ccccc1-c1cnc(-n3c4ccccc4c4cc5sc6ccccc6c5cc43)nc1-c1ccccc1-2.
What is the InChIKey of 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is ULCXSCIKQRILNR-ZHYJUCFTSA-N. The full InChI is InChI=1S/C40H23N3S/c1-2-12-25-24(11-1)26-13-3-4-15-28(26)34-23-41-40(42-39(34)31-18-6-5-14-27(25)31)43-35-19-9-7-16-29(35)32-22-38-33(21-36(32)43)30-17-8-10-20-37(30)44-38/h1-23H/b26-24-,27-25-,34-28-,39-31+.
What are the key properties of 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole?
11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 577.71 g/mol, XLogP of 10.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 138569013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).