2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine

C108H94N4O2 — CID 156577527

IUPAC2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine
SMILESc1ccc(-c2c3ccc(N(c4cc(-c5ccc(C6CCCCC6)cc5)cc(-c5ccc(C6CCCCC6)cc5)c4)c4ccc5c(c4)oc4cnccc45)cc3c(-c3ccccc3)c3ccc(N(c4cc(-c5ccc(C6CCCCC6)cc5)cc(-c5ccc(C6CCCCC6)cc5)c4)c4ccc5c(c4)oc4cnccc45)cc23)cc1
InChIInChI=1S/C108H94N4O2/c1-7-19-71(20-8-1)75-31-39-79(40-32-75)85-59-86(80-41-33-76(34-42-80)72-21-9-2-10-22-72)62-93(61-85)111(91-47-51-95-97-55-57-109-69-105(97)113-103(95)67-91)89-49-53-99-101(65-89)107(83-27-15-5-16-28-83)100-54-50-90(66-102(100)108(99)84-29-17-6-18-30-84)112(92-48-52-96-98-56-58-110-70-106(98)114-104(96)68-92)94-63-87(81-43-35-77(36-44-81)73-23-11-3-12-24-73)60-88(64-94)82-45-37-78(38-46-82)74-25-13-4-14-26-74/h5-6,15-18,27-74H,1-4,7-14,19-26H2
InChIKeyKPPJSPGWBHDAPX-UHFFFAOYSA-N
MW1479.97 g/mol
LogP31.71
Rot. Bonds16

About 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine

2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine (PubChem CID 156577527) has the molecular formula C108H94N4O2 and a molecular weight of 1479.97 g/mol. Its IUPAC name is 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine
PubChem CID156577527
Molecular FormulaC108H94N4O2
Molecular Weight1479.97 g/mol
Exact Mass1478.74
IUPAC Name2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine
SMILESc1ccc(-c2c3ccc(N(c4cc(-c5ccc(C6CCCCC6)cc5)cc(-c5ccc(C6CCCCC6)cc5)c4)c4ccc5c(c4)oc4cnccc45)cc3c(-c3ccccc3)c3ccc(N(c4cc(-c5ccc(C6CCCCC6)cc5)cc(-c5ccc(C6CCCCC6)cc5)c4)c4ccc5c(c4)oc4cnccc45)cc23)cc1
InChIInChI=1S/C108H94N4O2/c1-7-19-71(20-8-1)75-31-39-79(40-32-75)85-59-86(80-41-33-76(34-42-80)72-21-9-2-10-22-72)62-93(61-85)111(91-47-51-95-97-55-57-109-69-105(97)113-103(95)67-91)89-49-53-99-101(65-89)107(83-27-15-5-16-28-83)100-54-50-90(66-102(100)108(99)84-29-17-6-18-30-84)112(92-48-52-96-98-56-58-110-70-106(98)114-104(96)68-92)94-63-87(81-43-35-77(36-44-81)73-23-11-3-12-24-73)60-88(64-94)82-45-37-78(38-46-82)74-25-13-4-14-26-74/h5-6,15-18,27-74H,1-4,7-14,19-26H2
InChIKeyKPPJSPGWBHDAPX-UHFFFAOYSA-N
XLogP31.71
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001479.97
LogP ≤ 531.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine with MolForge

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Related Compounds

2-N,6-N-bis(4-cyclohexylphenyl)-2-N,6-N-bis(4-methylphenyl)-9,10-diphenylanthracene-2,6-diamine;2-N,6-N-bis(4-cyclopentylphenyl)-2-N,6-N-bis(4-methylphenyl)-9,10-diphenylanthracene-2,6-diamine;2-N,6-N-bis(4-cyclopropylphenyl)-2-N,6-N-bis(4-methylphenyl)-9,10-diphenylanthracene-2,6-diamine
CID 159030240
8-cyclohexyl-N-[4-[4-(N-(8-cyclohexyldibenzofuran-2-yl)anilino)phenyl]phenyl]-N-phenyldibenzofuran-2-amine
CID 71126832
N-dibenzofuran-3-yl-N-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-3-amine
CID 70808582
2-N,2-N,6-N,6-N,9,10-hexakis(4-phenylphenyl)anthracene-2,6-diamine
CID 90194161
9-N,10-N-bis(4-cyclohexylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;9-N,10-N-bis(3,5-diphenylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(3-phenylphenyl)anthracene-9,10-diamine
CID 157181107
N-[3-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-[1]benzofuro[2,3-c]pyridin-8-amine
CID 163416185
3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine
CID 122642474
9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-3-yl)-12,12-diphenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90140162
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
N-[4-[3-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]phenyl]phenyl]-N,1-diphenylnaphthalen-2-amine
CID 176611866
2-[9-(4-cyclohexylphenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164797633
N-(2-cyclohexylphenyl)-N-[4-(2,6-diphenylphenyl)phenyl]dibenzofuran-3-amine
CID 168771617

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine?
The IUPAC name of 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine (CID 156577527) is 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine.
What is the SMILES notation for 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine?
The canonical SMILES for 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine is c1ccc(-c2c3ccc(N(c4cc(-c5ccc(C6CCCCC6)cc5)cc(-c5ccc(C6CCCCC6)cc5)c4)c4ccc5c(c4)oc4cnccc45)cc3c(-c3ccccc3)c3ccc(N(c4cc(-c5ccc(C6CCCCC6)cc5)cc(-c5ccc(C6CCCCC6)cc5)c4)c4ccc5c(c4)oc4cnccc45)cc23)cc1.
What is the InChIKey of 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine?
The InChIKey is KPPJSPGWBHDAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H94N4O2/c1-7-19-71(20-8-1)75-31-39-79(40-32-75)85-59-86(80-41-33-76(34-42-80)72-21-9-2-10-22-72)62-93(61-85)111(91-47-51-95-97-55-57-109-69-105(97)113-103(95)67-91)89-49-53-99-101(65-89)107(83-27-15-5-16-28-83)100-54-50-90(66-102(100)108(99)84-29-17-6-18-30-84)112(92-48-52-96-98-56-58-110-70-106(98)114-104(96)68-92)94-63-87(81-43-35-77(36-44-81)73-23-11-3-12-24-73)60-88(64-94)82-45-37-78(38-46-82)74-25-13-4-14-26-74/h5-6,15-18,27-74H,1-4,7-14,19-26H2.
What are the key properties of 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine?
2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine has a molecular weight of 1479.97 g/mol, XLogP of 31.71, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis([1]benzofuro[2,3-c]pyridin-7-yl)-2-N,6-N-bis[3,5-bis(4-cyclohexylphenyl)phenyl]-9,10-diphenylanthracene-2,6-diamine is sourced from PubChem (CID 156577527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).