9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole

C45H28N4OS — CID 146664219

IUPAC9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole
SMILESc1ccc(C2=NC(c3cccc4oc5ccc6c7cc(-n8c9ccccc9c9ccccc98)ccc7sc6c5c34)N=C(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)33-18-11-21-37-40(33)41-38(50-37)24-23-32-34-26-29(22-25-39(34)51-42(32)41)49-35-19-9-7-16-30(35)31-17-8-10-20-36(31)49/h1-26,45H,(H,46,47,48)
InChIKeyFYWDPPRSWCDEJE-UHFFFAOYSA-N
MW672.81 g/mol
LogP11.55
Rot. Bonds4

About 9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole

9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole (PubChem CID 146664219) has the molecular formula C45H28N4OS and a molecular weight of 672.81 g/mol. Its IUPAC name is 9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole.

Molecular Properties

Compound Name9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole
PubChem CID146664219
Molecular FormulaC45H28N4OS
Molecular Weight672.81 g/mol
Exact Mass672.20
IUPAC Name9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole
SMILESc1ccc(C2=NC(c3cccc4oc5ccc6c7cc(-n8c9ccccc9c9ccccc98)ccc7sc6c5c34)N=C(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)33-18-11-21-37-40(33)41-38(50-37)24-23-32-34-26-29(22-25-39(34)51-42(32)41)49-35-19-9-7-16-30(35)31-17-8-10-20-36(31)49/h1-26,45H,(H,46,47,48)
InChIKeyFYWDPPRSWCDEJE-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-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole with MolForge

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Related Compounds

9-[7-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl]carbazole
CID 146664773
2-dibenzothiophen-4-yl-6-phenyl-4-(9-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170187158
9-[9-(2-carbazol-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-3-yl]-3-phenylcarbazole
CID 166961286
9-[6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-2-yl]carbazole
CID 169011495
9-[7-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-2-yl]-4-phenylcarbazole
CID 166961353
9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl]carbazole
CID 162781391
9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole
CID 166962264
9-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)carbazole
CID 146664194
3-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 166961453
9-(7-carbazol-9-yl-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-16-yl)carbazole
CID 59147172
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167030467
2,6-bis(4-phenylphenyl)-4-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030009

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole?
The IUPAC name of 9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole (CID 146664219) is 9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole.
What is the SMILES notation for 9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole?
The canonical SMILES for 9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole is c1ccc(C2=NC(c3cccc4oc5ccc6c7cc(-n8c9ccccc9c9ccccc98)ccc7sc6c5c34)N=C(c3ccccc3)N2)cc1.
What is the InChIKey of 9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole?
The InChIKey is FYWDPPRSWCDEJE-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)33-18-11-21-37-40(33)41-38(50-37)24-23-32-34-26-29(22-25-39(34)51-42(32)41)49-35-19-9-7-16-30(35)31-17-8-10-20-36(31)49/h1-26,45H,(H,46,47,48).
What are the key properties of 9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole?
9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-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-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole is sourced from PubChem (CID 146664219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).