9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole

C45H28N4OS — CID 146664369

IUPAC9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
SMILESc1ccc(C2=NC(c3cccc4c3sc3cc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc34)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C45H28N4OS/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)33-19-11-18-32-36-25-35-34-24-29(22-23-39(34)50-40(35)26-41(36)51-42(32)33)49-37-20-9-7-16-30(37)31-17-8-10-21-38(31)49/h1-26,43H,(H,46,47,48)
InChIKeyLRLGQOSEJYRUPI-UHFFFAOYSA-N
MW672.81 g/mol
LogP11.55
Rot. Bonds4

About 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole

9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole (PubChem CID 146664369) has the molecular formula C45H28N4OS and a molecular weight of 672.81 g/mol. Its IUPAC name is 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole.

Molecular Properties

Compound Name9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
PubChem CID146664369
Molecular FormulaC45H28N4OS
Molecular Weight672.81 g/mol
Exact Mass672.20
IUPAC Name9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
SMILESc1ccc(C2=NC(c3cccc4c3sc3cc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc34)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C45H28N4OS/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)33-19-11-18-32-36-25-35-34-24-29(22-23-39(34)50-40(35)26-41(36)51-42(32)33)49-37-20-9-7-16-30(37)31-17-8-10-21-38(31)49/h1-26,43H,(H,46,47,48)
InChIKeyLRLGQOSEJYRUPI-UHFFFAOYSA-N
XLogP11.55
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.81
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole with MolForge

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Related Compounds

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7-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 137227552
9-[8-[8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzofuran-2-yl]carbazole
CID 166962098
2-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]carbazole
CID 166736754
9-[8-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-1-yl]dibenzofuran-3-yl]carbazole
CID 166962153
9-[8-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]carbazole
CID 166962570
9-[17-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
CID 146664251
6-(9-dibenzofuran-2-ylcarbazol-3-yl)-4-[2-phenyl-6-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 155327299
2-phenyl-9-[8-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]carbazole
CID 166961321
25-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-15-phenyl-11-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,26-dodecaene
CID 145268764
9-[8-(4-carbazol-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-2-yl]-4-phenylcarbazole
CID 166961274
12-[9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166701946

Frequently Asked Questions

What is the IUPAC name of 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole?
The IUPAC name of 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole (CID 146664369) is 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole.
What is the SMILES notation for 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole?
The canonical SMILES for 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole is c1ccc(C2=NC(c3cccc4c3sc3cc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc34)=NC(c3ccccc3)N2)cc1.
What is the InChIKey of 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole?
The InChIKey is LRLGQOSEJYRUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4OS/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)33-19-11-18-32-36-25-35-34-24-29(22-23-39(34)50-40(35)26-41(36)51-42(32)33)49-37-20-9-7-16-30(37)31-17-8-10-21-38(31)49/h1-26,43H,(H,46,47,48).
What are the key properties of 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole?
9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole has a molecular weight of 672.81 g/mol, XLogP of 11.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[16-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole is sourced from PubChem (CID 146664369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).