12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene

C44H25N5OS — CID 170063930

IUPAC12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6sc5c5oc6ccccc6c45)cc3)nc(-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C44H25N5OS/c1-2-12-27(13-3-1)42-46-43(48-44(47-42)49-33-18-8-4-14-29(33)30-15-5-9-19-34(30)49)28-24-22-26(23-25-28)38-37-31-16-6-10-20-35(31)50-40(37)41-39(45-38)32-17-7-11-21-36(32)51-41/h1-25H
InChIKeyLYXTVQHLJKNCIG-UHFFFAOYSA-N
MW671.79 g/mol
LogP11.63
Rot. Bonds4

About 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene

12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene (PubChem CID 170063930) has the molecular formula C44H25N5OS and a molecular weight of 671.79 g/mol. Its IUPAC name is 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
PubChem CID170063930
Molecular FormulaC44H25N5OS
Molecular Weight671.79 g/mol
Exact Mass671.18
IUPAC Name12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6sc5c5oc6ccccc6c45)cc3)nc(-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C44H25N5OS/c1-2-12-27(13-3-1)42-46-43(48-44(47-42)49-33-18-8-4-14-29(33)30-15-5-9-19-34(30)49)28-24-22-26(23-25-28)38-37-31-16-6-10-20-35(31)50-40(37)41-39(45-38)32-17-7-11-21-36(32)51-41/h1-25H
InChIKeyLYXTVQHLJKNCIG-UHFFFAOYSA-N
XLogP11.63
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.79
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene with MolForge

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Related Compounds

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 170063929
2-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978542
2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978555
2-[6-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;bis(2-[6-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine);2-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159465675
4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149190181
24-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593179
9-[4-(9-dibenzofuran-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155357980
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635251
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;9-[4-phenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1,3,5-triazin-2-yl]carbazole
CID 159968562
12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole
CID 134530407
2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551257
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
The IUPAC name of 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene (CID 170063930) is 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
The canonical SMILES for 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6sc5c5oc6ccccc6c45)cc3)nc(-n3c4ccccc4c4ccccc43)n2)cc1.
What is the InChIKey of 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
The InChIKey is LYXTVQHLJKNCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5OS/c1-2-12-27(13-3-1)42-46-43(48-44(47-42)49-33-18-8-4-14-29(33)30-15-5-9-19-34(30)49)28-24-22-26(23-25-28)38-37-31-16-6-10-20-35(31)50-40(37)41-39(45-38)32-17-7-11-21-36(32)51-41/h1-25H.
What are the key properties of 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene has a molecular weight of 671.79 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 170063930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).