12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole

C45H29N5 — CID 162424954

IUPAC12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)c([2H])c1[2H]
InChIInChI=1S/C45H29N5/c1-4-14-30(15-5-1)31-24-26-33(27-25-31)44-46-43(32-16-6-2-7-17-32)47-45(48-44)50-38-22-12-10-20-35(38)36-28-29-40-41(42(36)50)37-21-11-13-23-39(37)49(40)34-18-8-3-9-19-34/h1-29H/i2D,6D,7D,16D,17D
InChIKeyFMDIGFPENPUABY-ROBRBGAESA-N
MW644.79 g/mol
LogP11.07
Rot. Bonds5

About 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole

12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole (PubChem CID 162424954) has the molecular formula C45H29N5 and a molecular weight of 644.79 g/mol. Its IUPAC name is 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
PubChem CID162424954
Molecular FormulaC45H29N5
Molecular Weight644.79 g/mol
Exact Mass644.27
IUPAC Name12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)c([2H])c1[2H]
InChIInChI=1S/C45H29N5/c1-4-14-30(15-5-1)31-24-26-33(27-25-31)44-46-43(32-16-6-2-7-17-32)47-45(48-44)50-38-22-12-10-20-35(38)36-28-29-40-41(42(36)50)37-21-11-13-23-39(37)49(40)34-18-8-3-9-19-34/h1-29H/i2D,6D,7D,16D,17D
InChIKeyFMDIGFPENPUABY-ROBRBGAESA-N
XLogP11.07
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 162424757
12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 162425024
12-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 158439679
5-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 162363120
12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 164847563
12-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole;12-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 159270827
5-phenyl-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 129141708
12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 169037360
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 126628160
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)indolo[3,2-c]carbazole;5-phenyl-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole;5-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 161319412
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 169037225
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]indolo[3,2-c]carbazole
CID 167586338

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole?
The IUPAC name of 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole (CID 162424954) is 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)c([2H])c1[2H].
What is the InChIKey of 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole?
The InChIKey is FMDIGFPENPUABY-ROBRBGAESA-N. The full InChI is InChI=1S/C45H29N5/c1-4-14-30(15-5-1)31-24-26-33(27-25-31)44-46-43(32-16-6-2-7-17-32)47-45(48-44)50-38-22-12-10-20-35(38)36-28-29-40-41(42(36)50)37-21-11-13-23-39(37)49(40)34-18-8-3-9-19-34/h1-29H/i2D,6D,7D,16D,17D.
What are the key properties of 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole?
12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole has a molecular weight of 644.79 g/mol, XLogP of 11.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 162424954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).