(6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine

C78H49BN2O2 — CID 157242457

IUPAC(6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine
SMILESOB(O)c1cccc2c1ccc1c(-c3ccc4ccccc4c3)nc3ccccc3c12.c1ccc2cc(-c3c4ccccc4c(-c4cccc5c4ccc4c(-c6ccc7ccccc7c6)nc6ccccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C51H31N.C27H18BNO2/c1-3-14-34-30-36(26-24-32(34)12-1)48-41-16-5-7-18-43(41)49(44-19-8-6-17-42(44)48)39-21-11-22-40-38(39)28-29-46-50(40)45-20-9-10-23-47(45)52-51(46)37-27-25-33-13-2-4-15-35(33)31-37;30-28(31)24-10-5-9-21-20(24)14-15-23-26(21)22-8-3-4-11-25(22)29-27(23)19-13-12-17-6-1-2-7-18(17)16-19/h1-31H;1-16,30-31H
InChIKeyAVJCVOOVRCAPEO-UHFFFAOYSA-N
MW1057.07 g/mol
LogP19.20
Rot. Bonds5

About (6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine

(6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine (PubChem CID 157242457) has the molecular formula C78H49BN2O2 and a molecular weight of 1057.07 g/mol. Its IUPAC name is (6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine.

Molecular Properties

Compound Name(6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine
PubChem CID157242457
Molecular FormulaC78H49BN2O2
Molecular Weight1057.07 g/mol
Exact Mass1056.39
IUPAC Name(6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine
SMILESOB(O)c1cccc2c1ccc1c(-c3ccc4ccccc4c3)nc3ccccc3c12.c1ccc2cc(-c3c4ccccc4c(-c4cccc5c4ccc4c(-c6ccc7ccccc7c6)nc6ccccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C51H31N.C27H18BNO2/c1-3-14-34-30-36(26-24-32(34)12-1)48-41-16-5-7-18-43(41)49(44-19-8-6-17-42(44)48)39-21-11-22-40-38(39)28-29-46-50(40)45-20-9-10-23-47(45)52-51(46)37-27-25-33-13-2-4-15-35(33)31-37;30-28(31)24-10-5-9-21-20(24)14-15-23-26(21)22-8-3-4-11-25(22)29-27(23)19-13-12-17-6-1-2-7-18(17)16-19/h1-31H;1-16,30-31H
InChIKeyAVJCVOOVRCAPEO-UHFFFAOYSA-N
XLogP19.20
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.07
LogP ≤ 519.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenanthridine
CID 58323745
ethane;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 91401240
8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665862
6-naphthalen-2-yl-9-[4-(6-phenylisoquinolin-3-yl)phenyl]benzo[k]phenanthridine
CID 122665305
18-(10-naphthalen-1-ylanthracen-9-yl)-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 118546448
11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine
CID 129122942
14-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123456
1-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]triphenylene
CID 160935690
2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline
CID 89279802
8-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665427
6-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine
CID 122665499
7-naphthalen-2-yl-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412736

Frequently Asked Questions

What is the IUPAC name of (6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine?
The IUPAC name of (6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine (CID 157242457) is (6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine.
What is the SMILES notation for (6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine?
The canonical SMILES for (6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine is OB(O)c1cccc2c1ccc1c(-c3ccc4ccccc4c3)nc3ccccc3c12.c1ccc2cc(-c3c4ccccc4c(-c4cccc5c4ccc4c(-c6ccc7ccccc7c6)nc6ccccc6c45)c4ccccc34)ccc2c1.
What is the InChIKey of (6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine?
The InChIKey is AVJCVOOVRCAPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N.C27H18BNO2/c1-3-14-34-30-36(26-24-32(34)12-1)48-41-16-5-7-18-43(41)49(44-19-8-6-17-42(44)48)39-21-11-22-40-38(39)28-29-46-50(40)45-20-9-10-23-47(45)52-51(46)37-27-25-33-13-2-4-15-35(33)31-37;30-28(31)24-10-5-9-21-20(24)14-15-23-26(21)22-8-3-4-11-25(22)29-27(23)19-13-12-17-6-1-2-7-18(17)16-19/h1-31H;1-16,30-31H.
What are the key properties of (6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine?
(6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine has a molecular weight of 1057.07 g/mol, XLogP of 19.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine is sourced from PubChem (CID 157242457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).