N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine

C46H31NS — CID 177287333

IUPACN-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine
SMILES[2H]c1cc2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c([2H])c([2H])c(N(c4ccc(-c5ccccc5)cc4)c4cccc5sc6ccccc6c45)c([2H])c3[2H])c([2H])c2c([2H])c1[2H]
InChIInChI=1S/C46H31NS/c1-3-12-32(13-4-1)33-22-26-38(27-23-33)47(43-19-11-21-45-46(43)41-18-9-10-20-44(41)48-45)39-28-24-34(25-29-39)37-30-36-16-7-8-17-40(36)42(31-37)35-14-5-2-6-15-35/h1-31H/i2D,5D,6D,7D,8D,14D,15D,16D,24D,25D,28D,29D,30D,31D
InChIKeyMRZSJJKEJGQZIO-DVXMGLLBSA-N
MW643.91 g/mol
LogP13.68
Rot. Bonds6

About N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine

N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine (PubChem CID 177287333) has the molecular formula C46H31NS and a molecular weight of 643.91 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine
PubChem CID177287333
Molecular FormulaC46H31NS
Molecular Weight643.91 g/mol
Exact Mass643.31
IUPAC NameN-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine
SMILES[2H]c1cc2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c([2H])c([2H])c(N(c4ccc(-c5ccccc5)cc4)c4cccc5sc6ccccc6c45)c([2H])c3[2H])c([2H])c2c([2H])c1[2H]
InChIInChI=1S/C46H31NS/c1-3-12-32(13-4-1)33-22-26-38(27-23-33)47(43-19-11-21-45-46(43)41-18-9-10-20-44(41)48-45)39-28-24-34(25-29-39)37-30-36-16-7-8-17-40(36)42(31-37)35-14-5-2-6-15-35/h1-31H/i2D,5D,6D,7D,8D,14D,15D,16D,24D,25D,28D,29D,30D,31D
InChIKeyMRZSJJKEJGQZIO-DVXMGLLBSA-N
XLogP13.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.91
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine with MolForge

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Related Compounds

4-phenyl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine
CID 177287315
2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 168766997
N-(4-methylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156521449
2-N'-dibenzothiophen-1-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791403
N-(4-naphthalen-1-ylphenyl)-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-1-amine
CID 139363107
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171452396
N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 164999063
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-[4-(8-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-1-amine
CID 154605490
N-phenyl-N-[7-(7-phenylnaphthalen-2-yl)naphthalen-2-yl]dibenzothiophen-1-amine
CID 174255832
2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451520
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451925

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine?
The IUPAC name of N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine (CID 177287333) is N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine?
The canonical SMILES for N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine is [2H]c1cc2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c([2H])c([2H])c(N(c4ccc(-c5ccccc5)cc4)c4cccc5sc6ccccc6c45)c([2H])c3[2H])c([2H])c2c([2H])c1[2H].
What is the InChIKey of N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine?
The InChIKey is MRZSJJKEJGQZIO-DVXMGLLBSA-N. The full InChI is InChI=1S/C46H31NS/c1-3-12-32(13-4-1)33-22-26-38(27-23-33)47(43-19-11-21-45-46(43)41-18-9-10-20-44(41)48-45)39-28-24-34(25-29-39)37-30-36-16-7-8-17-40(36)42(31-37)35-14-5-2-6-15-35/h1-31H/i2D,5D,6D,7D,8D,14D,15D,16D,24D,25D,28D,29D,30D,31D.
What are the key properties of N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine?
N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine has a molecular weight of 643.91 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[1,3,6,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine is sourced from PubChem (CID 177287333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).