11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole

C49H35N5 — CID 118398709

IUPAC11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole
SMILESc1ccc(C2N=C(n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5ccccc5c43)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C49H35N5/c1-4-16-32(17-5-1)47-50-48(33-18-6-2-7-19-33)52-49(51-47)54-44-27-15-13-24-38(44)42-31-40(36-22-10-11-25-39(36)46(42)54)34-28-29-45-41(30-34)37-23-12-14-26-43(37)53(45)35-20-8-3-9-21-35/h1-31,47-48,50H,(H,51,52)
InChIKeyVBPJOPVSPZPTJL-UHFFFAOYSA-N
MW693.85 g/mol
LogP11.51
Rot. Bonds4

About 11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole

11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole (PubChem CID 118398709) has the molecular formula C49H35N5 and a molecular weight of 693.85 g/mol. Its IUPAC name is 11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole.

Molecular Properties

Compound Name11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole
PubChem CID118398709
Molecular FormulaC49H35N5
Molecular Weight693.85 g/mol
Exact Mass693.29
IUPAC Name11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole
SMILESc1ccc(C2N=C(n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5ccccc5c43)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C49H35N5/c1-4-16-32(17-5-1)47-50-48(33-18-6-2-7-19-33)52-49(51-47)54-44-27-15-13-24-38(44)42-31-40(36-22-10-11-25-39(36)46(42)54)34-28-29-45-41(30-34)37-23-12-14-26-43(37)53(45)35-20-8-3-9-21-35/h1-31,47-48,50H,(H,51,52)
InChIKeyVBPJOPVSPZPTJL-UHFFFAOYSA-N
XLogP11.51
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

11-phenyl-12-[2-phenyl-4-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]indolo[2,3-a]carbazole
CID 174276849
9-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 129156452
3-[9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90132067
9-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3-(6-phenyldibenzofuran-4-yl)carbazole
CID 145085338
3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 145064186
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 129061317
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole
CID 163513033
18-dibenzofuran-4-yl-22-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 144914832
3-dibenzofuran-4-yl-9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 145077505
11-[4-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 163563553
9-phenyl-1,3,6-tris(9-phenylcarbazol-3-yl)carbazole
CID 126503545
20-(4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 165030482

Frequently Asked Questions

What is the IUPAC name of 11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
The IUPAC name of 11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole (CID 118398709) is 11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole.
What is the SMILES notation for 11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
The canonical SMILES for 11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole is c1ccc(C2N=C(n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5ccccc5c43)NC(c3ccccc3)N2)cc1.
What is the InChIKey of 11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
The InChIKey is VBPJOPVSPZPTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N5/c1-4-16-32(17-5-1)47-50-48(33-18-6-2-7-19-33)52-49(51-47)54-44-27-15-13-24-38(44)42-31-40(36-22-10-11-25-39(36)46(42)54)34-28-29-45-41(30-34)37-23-12-14-26-43(37)53(45)35-20-8-3-9-21-35/h1-31,47-48,50H,(H,51,52).
What are the key properties of 11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole has a molecular weight of 693.85 g/mol, XLogP of 11.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole is sourced from PubChem (CID 118398709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).