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

C45H26N4S2 — CID 162781391

IUPAC9-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(ccc6sc7ccc(-n8c9ccccc9c9ccccc98)cc7c65)c4c3)n2)cc1
InChIInChI=1S/C45H26N4S2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-22-38-34(25-29)33-21-24-40-41(42(33)51-38)35-26-30(20-23-39(35)50-40)49-36-17-9-7-15-31(36)32-16-8-10-18-37(32)49/h1-26H
InChIKeyNUBZWFLCPCTKTL-UHFFFAOYSA-N
MW686.87 g/mol
LogP12.71
Rot. Bonds4

About 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

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 (PubChem CID 162781391) has the molecular formula C45H26N4S2 and a molecular weight of 686.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID162781391
Molecular FormulaC45H26N4S2
Molecular Weight686.87 g/mol
Exact Mass686.16
IUPAC Name9-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(ccc6sc7ccc(-n8c9ccccc9c9ccccc98)cc7c65)c4c3)n2)cc1
InChIInChI=1S/C45H26N4S2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-22-38-34(25-29)33-21-24-40-41(42(33)51-38)35-26-30(20-23-39(35)50-40)49-36-17-9-7-15-31(36)32-16-8-10-18-37(32)49/h1-26H
InChIKeyNUBZWFLCPCTKTL-UHFFFAOYSA-N
XLogP12.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.87
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-6-yl]carbazole
CID 146664398
5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 90211244
9-[17-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]carbazole
CID 146664265
9-[8-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]carbazole
CID 169011469
9-[7-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]carbazole
CID 169011175
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-18-yl]carbazole
CID 162781309
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-2-yl]carbazole
CID 169010773
3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
CID 90211436
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 90211472
19-[8-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917228
2-carbazol-9-yl-9-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylcarbazole
CID 146179575
9-(4-dibenzothiophen-2-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(ccc6sc7ccc(-n8c9ccccc9c9ccccc98)cc7c65)c4c3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is NUBZWFLCPCTKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-22-38-34(25-29)33-21-24-40-41(42(33)51-38)35-26-30(20-23-39(35)50-40)49-36-17-9-7-15-31(36)32-16-8-10-18-37(32)49/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 686.87 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162781391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).