N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine

C98H74BClN6O2 — CID 159922294

IUPACN-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)OB(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)OC1(C)C.Clc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)cc3)cc2)cc1
InChIInChI=1S/C46H31N3.C28H25BN2O2.C24H18ClN/c1-3-12-32(13-4-1)33-22-26-38(27-23-33)49(37-16-5-2-6-17-37)39-28-24-34(25-29-39)35-14-11-15-36(30-35)44-31-47-45-42-20-9-7-18-40(42)41-19-8-10-21-43(41)46(45)48-44;1-27(2)28(3,4)33-29(32-27)19-11-9-10-18(16-19)24-17-30-25-22-14-7-5-12-20(22)21-13-6-8-15-23(21)26(25)31-24;25-21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19/h1-31H;5-17H,1-4H3;1-18H
InChIKeyNYOCMEHKIQGBNV-UHFFFAOYSA-N
MW1413.97 g/mol
LogP25.79
Rot. Bonds12

About N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine

N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 159922294) has the molecular formula C98H74BClN6O2 and a molecular weight of 1413.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID159922294
Molecular FormulaC98H74BClN6O2
Molecular Weight1413.97 g/mol
Exact Mass1412.57
IUPAC NameN-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)OB(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)OC1(C)C.Clc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)cc3)cc2)cc1
InChIInChI=1S/C46H31N3.C28H25BN2O2.C24H18ClN/c1-3-12-32(13-4-1)33-22-26-38(27-23-33)49(37-16-5-2-6-17-37)39-28-24-34(25-29-39)35-14-11-15-36(30-35)44-31-47-45-42-20-9-7-18-40(42)41-19-8-10-21-43(41)46(45)48-44;1-27(2)28(3,4)33-29(32-27)19-11-9-10-18(16-19)24-17-30-25-22-14-7-5-12-20(22)21-13-6-8-15-23(21)26(25)31-24;25-21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19/h1-31H;5-17H,1-4H3;1-18H
InChIKeyNYOCMEHKIQGBNV-UHFFFAOYSA-N
XLogP25.79
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001413.97
LogP ≤ 525.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine with MolForge

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Related Compounds

3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161440355
4-phenanthro[9,10-b]pyrazin-3-yl-N,N-diphenylaniline
CID 58224554
3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 159624361
18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane
CID 159177446
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
CID 158956097
CID 158956097
N,N-bis(4-phenylphenyl)-3-[3-phenyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,N-bis(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1,3-dibromo-5-phenylbenzene
CID 159713741
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 123270176
2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 140745947
3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
CID 158252375
2-phenyl-4-(3-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140815451
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 171736781

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 159922294) is N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine is CC1(C)OB(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)OC1(C)C.Clc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)cc3)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is NYOCMEHKIQGBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3.C28H25BN2O2.C24H18ClN/c1-3-12-32(13-4-1)33-22-26-38(27-23-33)49(37-16-5-2-6-17-37)39-28-24-34(25-29-39)35-14-11-15-36(30-35)44-31-47-45-42-20-9-7-18-40(42)41-19-8-10-21-43(41)46(45)48-44;1-27(2)28(3,4)33-29(32-27)19-11-9-10-18(16-19)24-17-30-25-22-14-7-5-12-20(22)21-13-6-8-15-23(21)26(25)31-24;25-21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19/h1-31H;5-17H,1-4H3;1-18H.
What are the key properties of N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 1413.97 g/mol, XLogP of 25.79, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N,4-diphenylaniline;N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]-N,4-diphenylaniline;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 159922294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).