9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole

C45H30N4OS — CID 163794974

IUPAC9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole
SMILESc1ccc(C2=NC(n3c4ccccc4c4ccccc43)NC(c3cccc4c3oc3c4ccc4c5cc(-c6ccccc6)ccc5sc43)N2)cc1
InChIInChI=1S/C45H30N4OS/c1-3-12-27(13-4-1)29-22-25-39-36(26-29)34-24-23-33-32-18-11-19-35(40(32)50-41(33)42(34)51-39)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-37-20-9-7-16-30(37)31-17-8-10-21-38(31)49/h1-26,44-45,48H,(H,46,47)
InChIKeyQNHFAARBGCPSPS-UHFFFAOYSA-N
MW674.83 g/mol
LogP11.52
Rot. Bonds4

About 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole

9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole (PubChem CID 163794974) has the molecular formula C45H30N4OS and a molecular weight of 674.83 g/mol. Its IUPAC name is 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole.

Molecular Properties

Compound Name9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole
PubChem CID163794974
Molecular FormulaC45H30N4OS
Molecular Weight674.83 g/mol
Exact Mass674.21
IUPAC Name9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole
SMILESc1ccc(C2=NC(n3c4ccccc4c4ccccc43)NC(c3cccc4c3oc3c4ccc4c5cc(-c6ccccc6)ccc5sc43)N2)cc1
InChIInChI=1S/C45H30N4OS/c1-3-12-27(13-4-1)29-22-25-39-36(26-29)34-24-23-33-32-18-11-19-35(40(32)50-41(33)42(34)51-39)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-37-20-9-7-16-30(37)31-17-8-10-21-38(31)49/h1-26,44-45,48H,(H,46,47)
InChIKeyQNHFAARBGCPSPS-UHFFFAOYSA-N
XLogP11.52
TPSA54.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole with MolForge

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Related Compounds

9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 166961997
9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-yl]carbazole
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9-[4-(7-dibenzothiophen-2-yldibenzofuran-4-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]carbazole
CID 166961045
9-[16-(4,6-diphenyl-1,3,5-triazin-2-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-5-yl]carbazole
CID 146664357
9-dibenzofuran-4-yl-2-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)carbazole
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2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097
2-dibenzofuran-4-yl-6-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541771
12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166961184
9-[7-[6-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-4-yl]carbazole
CID 166962322
2-(8-dibenzofuran-3-yldibenzofuran-4-yl)-6-dibenzothiophen-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044791
2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167698490
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

Frequently Asked Questions

What is the IUPAC name of 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole?
The IUPAC name of 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole (CID 163794974) is 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole.
What is the SMILES notation for 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole?
The canonical SMILES for 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole is c1ccc(C2=NC(n3c4ccccc4c4ccccc43)NC(c3cccc4c3oc3c4ccc4c5cc(-c6ccccc6)ccc5sc43)N2)cc1.
What is the InChIKey of 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole?
The InChIKey is QNHFAARBGCPSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4OS/c1-3-12-27(13-4-1)29-22-25-39-36(26-29)34-24-23-33-32-18-11-19-35(40(32)50-41(33)42(34)51-39)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-37-20-9-7-16-30(37)31-17-8-10-21-38(31)49/h1-26,44-45,48H,(H,46,47).
What are the key properties of 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole?
9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole has a molecular weight of 674.83 g/mol, XLogP of 11.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-phenyl-2-(16-phenyl-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-5-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole is sourced from PubChem (CID 163794974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).