2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline

C54H34N4 — CID 59010455

IUPAC2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc(-c7ccc(-c8ccc9ccc%10ccc(-c%11ccccc%11)nc%10c9n8)cc7)c6)cc5)nc4c3n2)cc1
InChIInChI=1S/C54H34N4/c1-3-8-37(9-4-1)47-30-26-41-22-24-43-28-32-49(57-53(43)51(41)55-47)39-18-14-35(15-19-39)45-12-7-13-46(34-45)36-16-20-40(21-17-36)50-33-29-44-25-23-42-27-31-48(38-10-5-2-6-11-38)56-52(42)54(44)58-50/h1-34H
InChIKeyOETXFDJSIUDLOD-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.88
Rot. Bonds6

About 2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline

2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 59010455) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
PubChem CID59010455
Molecular FormulaC54H34N4
Molecular Weight738.89 g/mol
Exact Mass738.28
IUPAC Name2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc(-c7ccc(-c8ccc9ccc%10ccc(-c%11ccccc%11)nc%10c9n8)cc7)c6)cc5)nc4c3n2)cc1
InChIInChI=1S/C54H34N4/c1-3-8-37(9-4-1)47-30-26-41-22-24-43-28-32-49(57-53(43)51(41)55-47)39-18-14-35(15-19-39)45-12-7-13-46(34-45)36-16-20-40(21-17-36)50-33-29-44-25-23-42-27-31-48(38-10-5-2-6-11-38)56-52(42)54(44)58-50/h1-34H
InChIKeyOETXFDJSIUDLOD-UHFFFAOYSA-N
XLogP13.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 138725055
2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
CID 138725062
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 138725307
2-[3-[6-(2,6-diphenylpyrimidin-4-yl)naphthalen-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[3-[6-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]-1,10-phenanthroline;2-phenyl-9-[3-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline;2-phenyl-9-[3-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 159863187
2-phenyl-9-[4-(3-phenylphenyl)naphthalen-1-yl]-1,10-phenanthroline
CID 138725024
2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 59010493
2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 134596728
2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 134596769
22-(3-pyridin-2-ylphenyl)-52,55-diazatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene
CID 140920150
2-phenyl-9-[6-(9-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]-1,10-phenanthroline
CID 129265651
2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 138725059
32,56,61-triazapentadecacyclo[53.2.2.27,57.28,11.212,15.221,24.225,28.239,42.243,46.247,50.251,54.116,20.129,33.134,38.04,60]octaconta-1(57),2,4(60),5,7(61),8(80),9,11(79),12(78),13,15(77),16,18,20(76),21(75),22,24(74),25(73),26,28(72),29(71),30,32,34,36,38(70),39,41,43,45,47,49,51,53,55,58,62,64,66,68-tetracontaene
CID 140920223

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline (CID 59010455) is 2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc(-c7ccc(-c8ccc9ccc%10ccc(-c%11ccccc%11)nc%10c9n8)cc7)c6)cc5)nc4c3n2)cc1.
What is the InChIKey of 2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is OETXFDJSIUDLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-3-8-37(9-4-1)47-30-26-41-22-24-43-28-32-49(57-53(43)51(41)55-47)39-18-14-35(15-19-39)45-12-7-13-46(34-45)36-16-20-40(21-17-36)50-33-29-44-25-23-42-27-31-48(38-10-5-2-6-11-38)56-52(42)54(44)58-50/h1-34H.
What are the key properties of 2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 738.89 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 59010455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).