3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine

C102H91N5O — CID 164937869

IUPAC3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
SMILESCC(C)(C)c1ccc(-c2ccccc2N(c2cccc(Oc3cc(N(c4ccccc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)cc(N(c4ccccc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)c3)c2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C102H91N5O/c1-100(2,3)77-61-55-74(56-62-77)94-49-28-31-52-97(94)105(84-43-24-14-25-44-84)90-70-91(106(85-45-26-15-27-46-85)98-53-32-29-50-95(98)75-57-63-78(64-58-75)101(4,5)6)73-93(72-90)108-92-48-34-47-86(71-92)107(99-54-33-30-51-96(99)76-59-65-79(66-60-76)102(7,8)9)89-68-87(103(80-35-16-10-17-36-80)81-37-18-11-19-38-81)67-88(69-89)104(82-39-20-12-21-40-82)83-41-22-13-23-42-83/h10-73H,1-9H3
InChIKeyZSQUZFJQXFCVBC-UHFFFAOYSA-N
MW1402.88 g/mol
LogP29.72
Rot. Bonds20

About 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine

3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine (PubChem CID 164937869) has the molecular formula C102H91N5O and a molecular weight of 1402.88 g/mol. Its IUPAC name is 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
PubChem CID164937869
Molecular FormulaC102H91N5O
Molecular Weight1402.88 g/mol
Exact Mass1401.72
IUPAC Name3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
SMILESCC(C)(C)c1ccc(-c2ccccc2N(c2cccc(Oc3cc(N(c4ccccc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)cc(N(c4ccccc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)c3)c2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C102H91N5O/c1-100(2,3)77-61-55-74(56-62-77)94-49-28-31-52-97(94)105(84-43-24-14-25-44-84)90-70-91(106(85-45-26-15-27-46-85)98-53-32-29-50-95(98)75-57-63-78(64-58-75)101(4,5)6)73-93(72-90)108-92-48-34-47-86(71-92)107(99-54-33-30-51-96(99)76-59-65-79(66-60-76)102(7,8)9)89-68-87(103(80-35-16-10-17-36-80)81-37-18-11-19-38-81)67-88(69-89)104(82-39-20-12-21-40-82)83-41-22-13-23-42-83/h10-73H,1-9H3
InChIKeyZSQUZFJQXFCVBC-UHFFFAOYSA-N
XLogP29.72
TPSA25.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001402.88
LogP ≤ 529.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine with MolForge

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Related Compounds

5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 164937868
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
3-N-[3-[3-phenoxy-5-(N-phenylanilino)phenyl]sulfanylphenyl]-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164832877
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164813791
16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032691
1-N-(4-tert-butylphenyl)-1-N-methyl-2-N,2-N-diphenylbenzene-1,2-diamine;1-N-methyl-2-N,2-N-diphenyl-1-N-(2-phenylphenyl)benzene-1,2-diamine;1-N-methyl-2-N,2-N-diphenyl-1-N-(3-phenylphenyl)benzene-1,2-diamine;1-N-methyl-2-N,2-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 160529888
17-N-(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753249
17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753193
2-phenyl-N-(3-phenylphenyl)-N-[4-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118924577
1-N-methyl-3-N,3-N-diphenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine
CID 58903662
N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline
CID 134313575
7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753229

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine?
The IUPAC name of 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine (CID 164937869) is 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine.
What is the SMILES notation for 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine?
The canonical SMILES for 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine is CC(C)(C)c1ccc(-c2ccccc2N(c2cccc(Oc3cc(N(c4ccccc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)cc(N(c4ccccc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)c3)c2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine?
The InChIKey is ZSQUZFJQXFCVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H91N5O/c1-100(2,3)77-61-55-74(56-62-77)94-49-28-31-52-97(94)105(84-43-24-14-25-44-84)90-70-91(106(85-45-26-15-27-46-85)98-53-32-29-50-95(98)75-57-63-78(64-58-75)101(4,5)6)73-93(72-90)108-92-48-34-47-86(71-92)107(99-54-33-30-51-96(99)76-59-65-79(66-60-76)102(7,8)9)89-68-87(103(80-35-16-10-17-36-80)81-37-18-11-19-38-81)67-88(69-89)104(82-39-20-12-21-40-82)83-41-22-13-23-42-83/h10-73H,1-9H3.
What are the key properties of 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine?
3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine has a molecular weight of 1402.88 g/mol, XLogP of 29.72, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine is sourced from PubChem (CID 164937869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).