1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole

C49H34N2 — CID 172515172

IUPAC1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c(c([2H])c([2H])c3c4ccccc4n(-c4ccccc4)c31)n2-c1cccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C49H34N2/c1-5-18-35(19-6-1)49(36-20-7-2-8-21-36,37-22-9-3-10-23-37)38-24-17-27-40(34-38)50-45-31-16-14-29-43(45)47-46(50)33-32-42-41-28-13-15-30-44(41)51(48(42)47)39-25-11-4-12-26-39/h1-34H/i14D,16D,29D,31D,32D,33D
InChIKeyPDCXOMMDABPECG-SOMZRBDQSA-N
MW656.86 g/mol
LogP12.26
Rot. Bonds6

About 1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole

1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole (PubChem CID 172515172) has the molecular formula C49H34N2 and a molecular weight of 656.86 g/mol. Its IUPAC name is 1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole.

Molecular Properties

Compound Name1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole
PubChem CID172515172
Molecular FormulaC49H34N2
Molecular Weight656.86 g/mol
Exact Mass656.31
IUPAC Name1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c(c([2H])c([2H])c3c4ccccc4n(-c4ccccc4)c31)n2-c1cccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C49H34N2/c1-5-18-35(19-6-1)49(36-20-7-2-8-21-36,37-22-9-3-10-23-37)38-24-17-27-40(34-38)50-45-31-16-14-29-43(45)47-46(50)33-32-42-41-28-13-15-30-44(41)51(48(42)47)39-25-11-4-12-26-39/h1-34H/i14D,16D,29D,31D,32D,33D
InChIKeyPDCXOMMDABPECG-SOMZRBDQSA-N
XLogP12.26
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-phenyl-12-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 172515231
[3-[1,2,3,4,6,7,8,9,10,11-decadeuterio-12-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane
CID 172534654
3-carbazol-9-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-tritylcarbazole
CID 164756654
4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)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
CID 176851608
9-phenyl-3-(3-tritylcarbazol-9-yl)carbazole
CID 164756650
12-(3-tert-butylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 170268517
9-phenyl-3-[9-(3-phenylphenyl)carbazol-3-yl]-6-tritylcarbazole
CID 130230832
12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 168842681
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole
CID 172513740
3-tert-butyl-9-[3-(3-carbazol-9-ylphenyl)phenyl]-6-tritylcarbazole
CID 142391271
9-(4-tritylphenyl)carbazole
CID 162500226
6,7-dideuterio-12-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 176824418

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole?
The IUPAC name of 1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole (CID 172515172) is 1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole.
What is the SMILES notation for 1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole?
The canonical SMILES for 1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c(c([2H])c([2H])c3c4ccccc4n(-c4ccccc4)c31)n2-c1cccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole?
The InChIKey is PDCXOMMDABPECG-SOMZRBDQSA-N. The full InChI is InChI=1S/C49H34N2/c1-5-18-35(19-6-1)49(36-20-7-2-8-21-36,37-22-9-3-10-23-37)38-24-17-27-40(34-38)50-45-31-16-14-29-43(45)47-46(50)33-32-42-41-28-13-15-30-44(41)51(48(42)47)39-25-11-4-12-26-39/h1-34H/i14D,16D,29D,31D,32D,33D.
What are the key properties of 1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole?
1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole has a molecular weight of 656.86 g/mol, XLogP of 12.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7-hexadeuterio-12-phenyl-5-(3-tritylphenyl)indolo[3,2-c]carbazole is sourced from PubChem (CID 172515172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).