N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C46H29NOS — CID 171737358

IUPACN-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(-c2ccccc2)c([2H])c(N(c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c(sc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c([2H])c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c1[2H]
InChIInChI=1S/C46H29NOS/c1-2-10-30(11-3-1)33-13-8-14-36(28-33)47(41-17-9-18-42-45(41)40-27-22-32-12-4-5-15-37(32)46(40)48-42)35-24-20-31(21-25-35)34-23-26-39-38-16-6-7-19-43(38)49-44(39)29-34/h1-29H/i6D,7D,8D,13D,14D,16D,19D,20D,21D,23D,24D,25D,26D,28D,29D
InChIKeyPBVFCTZBVDGBAN-OZZFTMAISA-N
MW658.90 g/mol
LogP13.91
Rot. Bonds5

About N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171737358) has the molecular formula C46H29NOS and a molecular weight of 658.90 g/mol. Its IUPAC name is N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

Compound NameN-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
PubChem CID171737358
Molecular FormulaC46H29NOS
Molecular Weight658.90 g/mol
Exact Mass658.29
IUPAC NameN-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(-c2ccccc2)c([2H])c(N(c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c(sc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c([2H])c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c1[2H]
InChIInChI=1S/C46H29NOS/c1-2-10-30(11-3-1)33-13-8-14-36(28-33)47(41-17-9-18-42-45(41)40-27-22-32-12-4-5-15-37(32)46(40)48-42)35-24-20-31(21-25-35)34-23-26-39-38-16-6-7-19-43(38)49-44(39)29-34/h1-29H/i6D,7D,8D,13D,14D,16D,19D,20D,21D,23D,24D,25D,26D,28D,29D
InChIKeyPBVFCTZBVDGBAN-OZZFTMAISA-N
XLogP13.91
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.90
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine with MolForge

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Related Compounds

N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738435
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739209
N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737962
N-naphthalen-1-yl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739606
N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738760
N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737711
N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739600
N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737917
N-(3-phenylphenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737795
N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737811
N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738946
N-[2,3,4,6-tetradeuterio-5-(9-phenylcarbazol-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738078

Frequently Asked Questions

What is the IUPAC name of N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The IUPAC name of N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171737358) is N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.
What is the SMILES notation for N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The canonical SMILES for N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(-c2ccccc2)c([2H])c(N(c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c(sc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c([2H])c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c1[2H].
What is the InChIKey of N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The InChIKey is PBVFCTZBVDGBAN-OZZFTMAISA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-10-30(11-3-1)33-13-8-14-36(28-33)47(41-17-9-18-42-45(41)40-27-22-32-12-4-5-15-37(32)46(40)48-42)35-24-20-31(21-25-35)34-23-26-39-38-16-6-7-19-43(38)49-44(39)29-34/h1-29H/i6D,7D,8D,13D,14D,16D,19D,20D,21D,23D,24D,25D,26D,28D,29D.
What are the key properties of N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 658.90 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171737358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).